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Information card for entry 8107369
Preview
| Coordinates | 8107369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H19 Br N2 O |
|---|---|
| Calculated formula | C14 H19 Br N2 O |
| SMILES | Brc1ccc(NC(=O)NC2CCCCCC2)cc1 |
| Title of publication | The crystal structure of 1-(4-bromophenyl)-3-cycloheptylurea, C14H19BrN2O |
| Authors of publication | Gao, Kai; Zha, Su-E.; Liu, Chang-Ying; Wang, Qiao-Juan; Wang, Er-Qiang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 1 |
| Pages of publication | 117 - 118 |
| a | 12.9782 ± 0.0008 Å |
| b | 9.1447 ± 0.0006 Å |
| c | 11.8842 ± 0.0008 Å |
| α | 90° |
| β | 98.214 ± 0.006° |
| γ | 90° |
| Cell volume | 1395.97 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1202 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1569 |
| Weighted residual factors for all reflections included in the refinement | 0.1876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284474 (current) | 2023-06-15 | cif/ Adding structures of 8107369 via cif-deposit CGI script. |
8107369.cif |
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Users of the data should acknowledge the original authors of the
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