Information card for entry 4133656
| Formula |
C16 H13 Cl O2 |
| Calculated formula |
C16 H13 Cl O2 |
| SMILES |
Clc1ccc(C(=O)/C=C/[C@H](O)c2ccccc2)cc1 |
| Title of publication |
Kinetic Resolution of Allylic Alcohol with Chiral BINOL-Based Alkoxides: A Combination of Experimental and Theoretical Studies. |
| Authors of publication |
Liu, Yidong; Liu, Song; Li, Dongmei; Zhang, Nan; Peng, Lei; Ao, Jun; Song, Choong Eui; Lan, Yu; Yan, Hailong |
| Journal of publication |
Journal of the American Chemical Society |
| Year of publication |
2019 |
| Journal volume |
141 |
| Journal issue |
2 |
| Pages of publication |
1150 - 1159 |
| a |
6.5896 ± 0.0003 Å |
| b |
9.7473 ± 0.0005 Å |
| c |
12.2249 ± 0.0008 Å |
| α |
68.974 ± 0.006° |
| β |
75.048 ± 0.005° |
| γ |
71.536 ± 0.005° |
| Cell volume |
685.9 ± 0.07 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 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 |
0.0563 |
| Residual factor for significantly intense reflections |
0.0429 |
| Weighted residual factors for significantly intense reflections |
0.0955 |
| Weighted residual factors for all reflections included in the refinement |
0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.044 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4133656.html
