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Information card for entry 8105007
Preview
| Coordinates | 8105007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 N3 O3 |
|---|---|
| Calculated formula | C13 H11 N3 O3 |
| SMILES | C(=O)(c1cc(ccc1)NC(=O)Nc1cnccc1)O |
| Title of publication | Crystal structure of 3-(3-(pyridin-3-yl)ureido)benzoic acid, C13H11N3O3 |
| Authors of publication | Zhang, Qi-Long; Xie, Hai-Fang; Yu, Qing; Yang, Xiao-Sheng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 35 - 36 |
| a | 9.2062 ± 0.0006 Å |
| b | 11.5258 ± 0.0007 Å |
| c | 11.5263 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1223.04 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274308 (current) | 2022-04-04 | cif/ Adding structures of 8105007 via cif-deposit CGI script. |
8105007.cif |
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Users of the data should acknowledge the original authors of the
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