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Information card for entry 8106957
Preview
| Coordinates | 8106957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H13 N O2 S |
|---|---|
| Calculated formula | C16 H13 N O2 S |
| SMILES | s1c2CCCCc2c2c(=O)oc(nc12)c1ccccc1 |
| Title of publication | Crystal structure of 2-phenyl-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d][1,3]oxazin-4-one, C16H13NO2S |
| Authors of publication | Ghabbour, Hazem A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 623 - 625 |
| a | 8.0873 ± 0.0004 Å |
| b | 12.782 ± 0.0007 Å |
| c | 13.5574 ± 0.0007 Å |
| α | 74.88 ± 0.002° |
| β | 75.421 ± 0.002° |
| γ | 76.391 ± 0.002° |
| Cell volume | 1287.61 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282008 (current) | 2023-03-23 | cif/ Adding structures of 8106957 via cif-deposit CGI script. |
8106957.cif |
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Users of the data should acknowledge the original authors of the
structural data.