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Information card for entry 8101970
Preview
| Coordinates | 8101970.cif |
|---|
| Chemical name | (2RS)-2-bromomethyl-4,4-dimethyl-3,4-dihydro-2H-pyrrole 1-oxide hemi-hydrobromide |
|---|---|
| Formula | C7 H12.5 Br1.5 N O |
| Calculated formula | C7 H12.5 Br1.5 N O |
| SMILES | BrCC1[N+](=CC(C1)(C)C)O.[Br-] |
| Title of publication | Crystal structure of (2RS)-2-bromomethyl-4,4-dimethyl-3,4-dihydro- 2H-pyrrole 1-oxide hemi(hydrobromide), C~7~H~12~BrNO · ½HBr |
| Authors of publication | Frey, W.; Gulla, M.; Jäger, V. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 215 - 216 |
| a | 22.249 ± 0.002 Å |
| b | 8.5709 ± 0.001 Å |
| c | 11.0831 ± 0.001 Å |
| α | 90° |
| β | 117.037 ± 0.008° |
| γ | 90° |
| Cell volume | 1882.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176466 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101970.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101970.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101970.cif |
| 12709 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101970 via cif-deposit CGI script. |
8101970.cif |
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