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Information card for entry 8101971
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| Coordinates | 8101971.cif |
|---|
| Chemical name | rel-(2R,3S)-2-bromomethyl-3-phenyl-3,4-dihydro-2H-pyrrole 1-oxide |
|---|---|
| Formula | C11 H12 Br N O |
| Calculated formula | C11 H12 Br N O |
| SMILES | BrC[C@@H]1N(=O)=CC[C@H]1c1ccccc1.BrC[C@H]1N(=O)=CC[C@@H]1c1ccccc1 |
| Title of publication | Crystal structure of rel-(2R,3S)-2-bromomethyl-3-phenyl-3,4-dihydro- 2H-pyrrole 1-oxide, C~11~H~12~BrNO |
| 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 | 217 - 218 |
| a | 13.1274 ± 0.0007 Å |
| b | 23.3094 ± 0.0011 Å |
| c | 6.995 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2140.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1896 |
| Weighted residual factors for all reflections included in the refinement | 0.2074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101971.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101971.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101971.cif |
| 12710 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101971 via cif-deposit CGI script. |
8101971.cif |
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Users of the data should acknowledge the original authors of the
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