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Information card for entry 1507084
Preview
| Coordinates | 1507084.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H16 N2 O |
|---|---|
| Calculated formula | C17 H16 N2 O |
| SMILES | O[C@H]1[C@@H](N[C@H](C#N)c2ccccc2)c2c(C1)cccc2 |
| Title of publication | Epimerization of diastereomeric alpha-amino nitriles to single stereoisomers in the solid state. |
| Authors of publication | Sakurai, Rumiko; Suzuki, Shuji; Hashimoto, Junichi; Baba, Manabu; Itoh, Osamu; Uchida, Akira; Hattori, Tetsutaro; Miyano, Sotaro; Yamaura, Masanori |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 2241 - 2244 |
| a | 5.7296 ± 0.0012 Å |
| b | 11.8879 ± 0.0019 Å |
| c | 5.0674 ± 0.0008 Å |
| α | 100.472 ± 0.013° |
| β | 92.263 ± 0.016° |
| γ | 83.228 ± 0.015° |
| Cell volume | 336.98 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507084.cif |
| 176729 | 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 1. |
1507084.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507084.cif |
| 51662 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507084 via cif-deposit CGI script. |
1507084.cif |
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Users of the data should acknowledge the original authors of the
structural data.