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Information card for entry 1547127
Preview
Coordinates | 1547127.cif |
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Original paper (by DOI) | HTML |
Formula | C64 H41 F12 N7 O10 |
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Calculated formula | C64 H37 F12 N7 O10 |
SMILES | FC(F)(F)c1cc(cc(c1)C(F)(F)F)C#Cc1c2OCC(=O)Nc3nc(NC(=O)c4cc(N(=O)=O)cc(c4)C(=O)Nc4nc(NC(=O)COc5c(c2c2c(c1)cccc2)c1c(cc5C#Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cccc1)ccc4)ccc3.OC.OC |
Title of publication | Chiral Macrocyclic Organocatalysts for Kinetic Resolution of Disubstituted Epoxides with Carbon Dioxide. |
Authors of publication | Ema, Tadashi; Yokoyama, Maki; Watanabe, Sagiri; Sasaki, Sota; Ota, Hiromi; Takaishi, Kazuto |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 15 |
Pages of publication | 4070 - 4073 |
a | 14.396 ± 0.002 Å |
b | 14.396 ± 0.002 Å |
c | 68.44 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 14184 ± 3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 91 |
Hermann-Mauguin space group symbol | P 41 2 2 |
Hall space group symbol | P 4w 2c |
Residual factor for all reflections | 0.1606 |
Residual factor for significantly intense reflections | 0.1474 |
Weighted residual factors for significantly intense reflections | 0.3265 |
Weighted residual factors for all reflections included in the refinement | 0.3382 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
200645 (current) | 2017-09-12 | cif/ Adding structures of 1547127 via cif-deposit CGI script. |
1547127.cif |
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Users of the data should acknowledge the original authors of the
structural data.