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Information card for entry 1549345
Preview
| Coordinates | 1549345.cif |
|---|---|
| Structure factors | 1549345.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(3-Chlorophenyl)-3,4-dihydrobenzo[<i>f</i>][1,4]oxazepin-5(2<i>H</i>)-one |
|---|---|
| Formula | C15 H12 Cl N O2 |
| Calculated formula | C15 H12 Cl N O2 |
| SMILES | Clc1c(C2Oc3c(C(=O)NC2)cccc3)cccc1 |
| Title of publication | 2-(3-Chlorophenyl)-3,4-dihydrobenzo[<i>f</i>][1,4]oxazepin-5(2<i>H</i>)-one |
| Authors of publication | Zhong, Ling; Shi, Jianyou; Zhong, Lei; Wei, Xin; Xhang, Hongjia; Cheng, Liang; Bai, Lan |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180587 |
| a | 7.2162 ± 0.0015 Å |
| b | 8.0068 ± 0.0014 Å |
| c | 11.65 ± 0.003 Å |
| α | 80.123 ± 0.017° |
| β | 84.57 ± 0.018° |
| γ | 88.084 ± 0.015° |
| Cell volume | 660.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207576 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 1549345 via cif-deposit CGI script. |
1549345.cif 1549345.hkl |
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Users of the data should acknowledge the original authors of the
structural data.