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Information card for entry 8101817
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| Coordinates | 8101817.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Common name | S,R-(+)-N-Methylephedrine |
|---|---|
| Chemical name | S,R-(+)-N-Methylephedrine |
| Formula | C11 H17 N O |
| Calculated formula | C11 H17 N O |
| SMILES | O[C@H]([C@H](N(C)C)C)c1ccccc1 |
| Title of publication | Crystal structure of S,R-(+)-N-methylephedrine, C~11~H~17~NO |
| Authors of publication | R. J. Staples; A. A. Spencer |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 437 - 438 |
| a | 16.508 ± 0.005 Å |
| b | 6.11 ± 0.0018 Å |
| c | 11.165 ± 0.003 Å |
| α | 90° |
| β | 110.206 ± 0.005° |
| γ | 90° |
| Cell volume | 1056.8 ± 0.5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101817.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101817.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8101817.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101817.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101817.cif |
| 12556 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101817 via cif-deposit CGI script. |
8101817.cif |
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Users of the data should acknowledge the original authors of the
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