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Information card for entry 8104710
Preview
Coordinates | 8104710.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H19 N5 O2 S |
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Calculated formula | C20 H19 N5 O2 S |
SMILES | c12NC(=C(C(=O)OCC)C(c3ccc(cc3)Sc3ccccc3)n1nnn2)C |
Title of publication | The crystal structure of ethyl 5-methyl-7-(4-(phenylthio)phenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, C20H19N5O2S |
Authors of publication | Wang, Wenxiang |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2021 |
Journal volume | 236 |
Journal issue | 4 |
Pages of publication | 781 - 783 |
a | 18.861 ± 0.004 Å |
b | 12 ± 0.002 Å |
c | 17.787 ± 0.004 Å |
α | 90° |
β | 105.15 ± 0.03° |
γ | 90° |
Cell volume | 3885.9 ± 1.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.134 |
Residual factor for significantly intense reflections | 0.0654 |
Weighted residual factors for significantly intense reflections | 0.1277 |
Weighted residual factors for all reflections included in the refinement | 0.1538 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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273587 (current) | 2022-03-10 | cif/ Adding structures of 8104710 via cif-deposit CGI script. |
8104710.cif |
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