28th European Crystallographic Meeting, ECM 28, UK, 2013 Acta Cryst. (2013). A69, s531 Page s531 [MS25-P01] Hydrogen bonding interactions in a zwitter-ion derivative: Insights from crystallographic and theoretical studies Mukesh M. Jotani Department of Physics, Bhavan’s Sheth R.A. College of Science, Khanpur, Ahmedabad, Gujarat, 380 001, India. Email:mmjotani@rediffmail.com The Schiff-base ligands and their complexes have attracted considerable interest due to their potential applications as analytical reagents [1-4] and their biological activities such as antibacterial and antifungal [5], anticancer [6] etc. Moreover, they are also important in industrial applications of liquid crystals, light-driven switches and image storage devices [7, 8]. Due to the biological importance, the crystal structure of a zwitter-ion derivative- 2-[2hydroxyphenyl ) iminomethyl] phenol is determined and hydrogen bonding interactions together with theoretically computed structure are discussed herein. In the title molecule, C 13 H 11 NO 2 , the two independent molecules have orthogonal orientations characterized by dihedral angle of 83.77 (4)° between the mean planes passing through atoms of respective molecule. The quantitative analysis of root mean square fit between non-hydrogen atoms of both the molecules (r.m.s. deviation = 0.017 Å) indicates almost similar conformation for both the molecules. The two intramolecular N-H…O hydrogen bonds with S(6)S(5) graph- set motif [9] and an intermolecular O-H…O hydrogen bond in each of the two molecules form two dimensional hydrogen bonding network in a zigzag fashion along bc-plane. These hydrogen bonded sheets in a crystal are linked through van der Waals force in (1 0 0) direction. The conformational difference between theoretical and experimental structures obtained from semi- empirical quantum chemical and single crystal X-ray diffraction methods respectively [10,11] explain the role of hydrogen bonding interactions in the packing of structure. The small HOMO- LUMO energy gap of 6.959 eV indicates the intermolecular charge transfer between the atoms of two molecule system. [1] Eltayeb, N. E., Teoh, S. G., Chantrapromma, S., Fun, H.-K. & Ibrahim, K. (2007). Acta Cryst. E63, o3094-o3095. [2] Eltayeb, N. E., Teoh, S. G., Chantrapromma, S., Fun, H.-K. & Ibrahim, K. (2007). Acta Cryst. E63, m2269-m2270. [3] Eltayeb, N. E. & Ahmed, T. A. (2005). J. Sci. Technol. 6, 51-59. [4] Eltayeb, N. E. & Ahmed, T. A. (2005). Sudan J. Basic Sci. 7,97-108. [5] Karthikeyan, M. S., Prasad, D. J., Poojary, B., Bhat, K. S., Holla, B. S. & Kumari, N. S. (2006) Bioorg. Med.Chem. 14, 7482-7489. [6] Dao, V.-I., Gaspard, C., Mayer, M., Werner, G. H., Nguyen, S. N. & Michelot, R. J. (2000). Eur. J. Med. Chem.. 35, 805-813. [7] Liu, Z. F., Hashimoto, K. & Fujishima, A. (1990). Nature (London), 347, 658-660. [8] Ikeda, T. & Tsutsumi, O. (1995). Science, 268, 18731875. [9] Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N. L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555, 1573. [10] Sheldrick, G. M. (2008). Acta Cryst. A64, 112 122. [11] Stewart, J. P. MOPAC2012, Stewart Computational Chemistry, web: http:// OpenMOPAC.net Keywords: Schiff-base, Semi-empirical method, hydrogen bonding interactions. Poster Presentations
Poster Presentations
[MS25-P01] Hydrogen bonding interactions intermolecular charge transfer between the atoms
in a zwitter-ion derivative: Insights from of two molecule system.
crystallographic and theoretical studies
Mukesh M. Jotani
[1] Eltayeb, N. E., Teoh, S. G., Chantrapromma,
S., Fun, H.-K. & Ibrahim, K. (2007). Acta Cryst.
Department of Physics, Bhavan’s Sheth R.A.
E63, o3094-o3095.
College of Science, Khanpur, Ahmedabad,
[2] Eltayeb, N. E., Teoh, S. G., Chantrapromma,
Gujarat, 380 001, India.
S., Fun, H.-K. & Ibrahim, K. (2007). Acta Cryst.
Email:mmjotani@rediffmail.com
E63, m2269-m2270.
[3] Eltayeb, N. E. & Ahmed, T. A. (2005). J. Sci.
The Schiff-base ligands and their complexes Technol. 6, 51-59.
have attracted considerable interest due to their [4] Eltayeb, N. E. & Ahmed, T. A. (2005). Sudan
potential applications as analytical reagents J. Basic Sci. 7,97-108.
[1-4] and their biological activities such as [5] Karthikeyan, M. S., Prasad, D. J., Poojary, B.,
antibacterial and antifungal [5], anticancer [6] etc. Bhat, K. S., Holla, B. S. & Kumari, N. S. (2006)
Moreover, they are also important in industrial Bioorg. Med.Chem. 14, 7482-7489.
applications of liquid crystals, light-driven [6] Dao, V.-I., Gaspard, C., Mayer, M., Werner,
switches and image storage devices [7, 8]. Due G. H., Nguyen, S. N. & Michelot, R. J. (2000).
to the biological importance, the crystal structure Eur. J. Med. Chem.. 35, 805-813.
of a zwitter-ion derivative- 2-[2hydroxyphenyl ) [7] Liu, Z. F., Hashimoto, K. & Fujishima, A.
iminomethyl] phenol is determined and hydrogen (1990). Nature (London), 347, 658-660.
bonding interactions together with theoretically [8] Ikeda, T. & Tsutsumi, O. (1995). Science,
computed structure are discussed herein. In the 268, 18731875.
title molecule, C13H11NO2, the two independent [9] Bernstein, J., Davis, R. E., Shimoni, L. &
molecules have
orthogonal
orientations Chang, N. L. (1995). Angew. Chem. Int. Ed.
characterized by dihedral angle of 83.77 (4)° Engl. 34, 1555, 1573.
between the mean planes passing through atoms [10] Sheldrick, G. M. (2008). Acta Cryst. A64,
of respective molecule. The quantitative analysis 112 122.
of root mean square fit between non-hydrogen [11] Stewart, J. P. MOPAC2012, Stewart
atoms of both the molecules (r.m.s. deviation = Computational Chemistry, web: http://
0.017 Å) indicates almost similar conformation OpenMOPAC.net
for both the molecules. The two intramolecular
N-H…O hydrogen bonds with S(6)S(5) graph- Keywords: Schiff-base, Semi-empirical method,
set motif [9] and an intermolecular O-H…O hydrogen bonding interactions.
hydrogen bond in each of the two molecules form
two dimensional hydrogen bonding network in a
zigzag fashion along bc-plane. These hydrogen
bonded sheets in a crystal are linked through
van der Waals force in (1 0 0) direction. The
conformational difference between theoretical
and experimental structures obtained from semiempirical quantum chemical and single crystal
X-ray diffraction methods respectively [10,11]
explain the role of hydrogen bonding interactions
in the packing of structure. The small HOMOLUMO energy gap of 6.959 eV indicates the
28th European Crystallographic Meeting, ECM 28, UK, 2013 Acta Cryst. (2013). A69, s531
Page s531
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Since non-invasive prenatal testing (NIPT) in maternal blood became available, we evaluated which chromosome aberrations found in our cohort of fetuses with an enlarged NT in the first trimester of pregnancy (tested with SNP microarray) could be detected by NIPT as well. 362 fetuses were referred for cytogenetic testing due to an enlarged NT (≥3.5 mm). Chromosome aberrations were investigated using QF-PCR, karyotyping and whole genome SNP array. After invasive testing a chromosomal abnormality was detected in 137/362 (38 %) fetuses. 100/362 (28 %) cases concerned trisomy 21, 18 or 13, 25/362 (7 %) an aneuploidy of sex chromosomes and 3/362 (0.8 %) triploidy. In 6/362 (1.6 %) a pathogenic structural unbalanced chromosome aberration was seen and in 3/362 (0.8 %) a susceptibility locus for neurodevelopmental disorders was found. We estimated that in 2-10 % of fetuses with enlarged NT a chromosome aberration would be missed by current NIPT approaches. Based on our cohort of fetuses with...
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Addiction is a complex issue that not only affects the individual but also their psychological well-being. Anger management has been identified as a crucial component in the rehabilitation process for individuals struggling with addiction. This study explores the efficacy of Anger Management Rooms as an intervention for individuals undergoing addiction rehabilitation at the BNN Batam Rehabilitation Center. Addiction, often accompanied by complex emotional issues including anger, presents significant challenges in the recovery process. The Anger Management Room offers a structured environment where individuals can learn and practice anger management techniques, such as cognitivebehavioral therapy, relaxation training, and emotional expression. By providing tools to identify, understand, and manage anger, this intervention aims to reduce relapse rates and improve overall well-being. This paper reviews existing literature to assess the effectiveness of Anger Management Rooms in addressing the emotional needs of individuals in recovery and discusses the various techniques employed within these spaces.
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Objective The study was aimed to determine the association between salivary fructosamine and plasma glycated hemoglobin, plasma fasting and postprandial glucose levels among patients suffering from type II diabetes mellitus and nondiabetic healthy individuals. Materials and Methods The cross-sectional study was conducted in a hospital setting. A total of 100 participants were included, with 50 participants in each group—group I (patients with type II diabetes mellitus) and group II (nondiabetic healthy individuals). Blood and saliva samples were collected to estimate the levels of the blood and salivary parameters. Depending upon the normality, appropriate tests were used—t-test and Mann–Whitney U test were used for continuous data. Pearson chi-square test and Fisher's exact test were used for discrete data. To test for any positive association between salivary and blood parameters, simple linear regression was carried out. Results The study results showed that group I had signi...
Surface snowfall rate estimates from the Global Precipitation Measurement (GPM) mission’s Core Observatory sensors and the CloudSat radar are compared to those from the Multi-Radar Multi-Sensor (MRMS) radar composite product over the continental United States during the period from November 2014 to September 2020. The analysis includes: the Dual-Frequency Precipitation Radar (DPR) retrieval and its single frequency counterparts, the GPM Combined Radar Radiometer Algorithm (CORRA), the CloudSat Snow Profile product (2C-SNOW-PROFILE) and two passive microwave retrievals, i.e., the Goddard PROFiling algorithm (GPROF) and the Snow retrievaL ALgorithm fOr gMi (SLALOM). The 2C-SNOW retrieval has the highest Heidke Skill Score (HSS) for detecting snowfall among the products analysed. SLALOM ranks second; it outperforms GPROF and the other GPM algorithms, all detecting only 30% of the snow events. Since SLALOM is trained with 2C-SNOW, it suggests that the optimal use of the information cont...
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