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Information card for entry 1548681
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| Coordinates | 1548681.cif |
|---|---|
| Structure factors | 1548681.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl <i>N</i>-(2-bromo-4-chlorophenyl)carbamate |
|---|---|
| Formula | C8 H7 Br Cl N O2 |
| Calculated formula | C8 H7 Br Cl N O2 |
| SMILES | c1(c(cc(cc1)Cl)Br)NC(=O)OC |
| Title of publication | Methyl <i>N</i>-(2-bromo-4-chlorophenyl)carbamate |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180054 |
| a | 4.6637 ± 0.0003 Å |
| b | 9.4598 ± 0.0006 Å |
| c | 11.9898 ± 0.0007 Å |
| α | 111.639 ± 0.005° |
| β | 101.035 ± 0.005° |
| γ | 93.712 ± 0.005° |
| Cell volume | 477.25 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0248 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205189 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 1548681 via cif-deposit CGI script. |
1548681.cif 1548681.hkl |
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Users of the data should acknowledge the original authors of the
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