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Information card for entry 8107692
Preview
| Coordinates | 8107692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N O3 |
|---|---|
| Calculated formula | C12 H15 N O3 |
| SMILES | COc1ccc(cc1O)C(=O)N1CCCC1 |
| Title of publication | Crystal structure of (3-hydroxy-4-methoxyphenyl)(pyrrolidin-1-yl)methanone, C12H15NO3 |
| Authors of publication | Xu, Xiaona; Tong, Hongjuan; Zhu, Zhoujing; Liu, Bin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 6 |
| Pages of publication | 1169 - 1170 |
| a | 6.723 ± 0.0002 Å |
| b | 11.1182 ± 0.0003 Å |
| c | 14.4996 ± 0.0005 Å |
| α | 90° |
| β | 94.887 ± 0.001° |
| γ | 90° |
| Cell volume | 1079.87 ± 0.06 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| 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 | 0.0739 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287830 (current) | 2023-11-28 | cif/ Adding structures of 8107692 via cif-deposit CGI script. |
8107692.cif |
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