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Information card for entry 8106337
Preview
| Coordinates | 8106337.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 Cl N2 O2 |
|---|---|
| Calculated formula | C15 H11 Cl N2 O2 |
| SMILES | N#CC1=C(N)OC2=C(C1c1ccc(cc1)Cl)C(=O)CC2 |
| Title of publication | Crystal structure of 2-amino-5-oxo-4-(4-chloro-phenyl)-4,5,6,7-tetrahydro-cyclopenta[b]pyran-3-carbonitrile, C15H11ClN2O2 |
| Authors of publication | Li, Da; Zhou, Yan; Zhong, Wei; Peng, Ling |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 5 |
| Pages of publication | 899 - 900 |
| a | 12.955 ± 0.007 Å |
| b | 10.425 ± 0.007 Å |
| c | 20.149 ± 0.013 Å |
| α | 90° |
| β | 102.415 ± 0.014° |
| γ | 90° |
| Cell volume | 2658 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279729 (current) | 2022-12-06 | cif/ Adding structures of 8106337 via cif-deposit CGI script. |
8106337.cif |
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Users of the data should acknowledge the original authors of the
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