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Information card for entry 1543343
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| Coordinates | 1543343.cif |
|---|---|
| Structure factors | 1543343.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (3,5-Dimethyl-1<i>H</i>-pyrrol-2-yl)(phenyl)methanone |
|---|---|
| Formula | C13 H13 N O |
| Calculated formula | C13 H13 N O |
| SMILES | [nH]1c(c(cc1C)C)C(=O)c1ccccc1 |
| Title of publication | (3,5-Dimethyl-1<i>H</i>-pyrrol-2-yl)(phenyl)methanone |
| Authors of publication | Wang, Fengzhen; Peng, Songsong; Yue, Mingbo; Zhu, Ruitao |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160785 |
| a | 25.755 ± 0.007 Å |
| b | 6.5962 ± 0.0016 Å |
| c | 14.503 ± 0.004 Å |
| α | 90° |
| β | 116.935 ± 0.005° |
| γ | 90° |
| Cell volume | 2196.6 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183059 (current) | 2016-05-21 | cif/ hkl/ Adding structures of 1543343 via cif-deposit CGI script. |
1543343.cif 1543343.hkl |
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Users of the data should acknowledge the original authors of the
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