Information card for entry 1507084
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 |
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https://www.crystallography.net/1507084.html