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Information card for entry 2241897
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| Coordinates | 2241897.cif |
|---|---|
| Structure factors | 2241897.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2-Bis(6-bromo-3,4-dihydro-2<i>H</i>-benz[<i>e</i>][1,3]oxazin-3-yl)ethane |
|---|---|
| Formula | C18 H18 Br2 N2 O2 |
| Calculated formula | C18 H18 Br2 N2 O2 |
| SMILES | Brc1cc2c(cc1)OCN(CCN1COc3c(C1)cc(cc3)Br)C2 |
| Title of publication | Crystal structure of 1,2-bis(6-bromo-3,4-dihydro-2<i>H</i>-benz[<i>e</i>][1,3]oxazin-3-yl)ethane: a bromine-containing bis-benzoxazine |
| Authors of publication | Rivera, Augusto; Rojas, Jicli José'; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 1645 - 1647 |
| a | 19.464 ± 0.002 Å |
| b | 5.9444 ± 0.0007 Å |
| c | 17.2225 ± 0.0019 Å |
| α | 90° |
| β | 121.557 ± 0.007° |
| γ | 90° |
| Cell volume | 1698 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1386 |
| Weighted residual factors for all reflections included in the refinement | 0.1428 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187562 (current) | 2016-10-26 | cif/ hkl/ Adding structures of 2241897 via cif-deposit CGI script. |
2241897.cif 2241897.hkl |
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Users of the data should acknowledge the original authors of the
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