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Information card for entry 1512257
Preview
Coordinates | 1512257.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H12 Cl N3 O S |
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Calculated formula | C11 H12 Cl N3 O S |
SMILES | Clc1cc(Nc2snc(n2)CC(O)C)ccc1 |
Title of publication | Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices. |
Authors of publication | Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L. |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2013 |
Journal volume | 117 |
Journal issue | 36 |
Pages of publication | 10414 - 10429 |
a | 12.606 ± 0.008 Å |
b | 12.807 ± 0.008 Å |
c | 7.633 ± 0.007 Å |
α | 90° |
β | 90.59 ± 0.003° |
γ | 90° |
Cell volume | 1232.2 ± 1.6 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0679 |
Residual factor for significantly intense reflections | 0.0536 |
Weighted residual factors for all reflections | 0.0652 |
Weighted residual factors for significantly intense reflections | 0.0511 |
Weighted residual factors for all reflections included in the refinement | 0.0484 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1221 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1512257.html
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