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Information card for entry 7240212
Preview
Coordinates | 7240212.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H90 O3 |
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Calculated formula | C54 H90 O3 |
SMILES | OC(CCC[C@H]([C@@H]1[C@@]2([C@H](C(=C\C=C3\C[C@@H](O)CCC3=C)\CCC2)CC1)C)C)(C)C.O[C@@H]1CC2=CC[C@H]3[C@H]4[C@](CC[C@@H]3[C@]2(CC1)C)([C@@H]([C@@H](CCCC(C)C)C)CC4)C |
Title of publication | The axial chirality hidden in vitamin D and its application in cocrystal prediction |
Authors of publication | Guo, Mengfei; Zhang, Zaiyong; Chen, Zhaoqiang; Ding, Qiaoce; Lu, Liye; Zhang, Qi; Wang, Jian-Rong; Mei, Xuefeng |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 6.7908 ± 0.0001 Å |
b | 22.7451 ± 0.0004 Å |
c | 32.026 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4946.65 ± 0.16 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0687 |
Residual factor for significantly intense reflections | 0.0528 |
Weighted residual factors for significantly intense reflections | 0.1337 |
Weighted residual factors for all reflections included in the refinement | 0.1452 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
249771 (current) | 2020-03-27 | cif/ Adding structures of 7240212, 7240213 via cif-deposit CGI script. |
7240212.cif |
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Users of the data should acknowledge the original authors of the
structural data.