Crystallography Open Database

Information card for entry 7118658

Preview

Coordinates	7118658.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co-VD form B
Chemical name	vitamin D2 and D3
Formula	C55 H88 O2
Calculated formula	C55 H88 O2
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C.O[C@H]1CCC(=C)/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C1
Title of publication	Drug-drug co-crystallization presents a new opportunity for the development of stable vitamins.
Authors of publication	Wang, Jian-Rong; Yu, Qihui; Dai, Wenjuan; Mei, Xuefeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	17
Pages of publication	3572 - 3575
a	20.6101 ± 0.0006 Å
b	7.2054 ± 0.0003 Å
c	35.408 ± 0.001 Å
α	90°
β	105.513 ± 0.002°
γ	90°
Cell volume	5066.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.157
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2307
Weighted residual factors for all reflections included in the refinement	0.2583
Goodness-of-fit parameter for all reflections included in the refinement	1.19
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183084 (current)	2016-05-23	cif/7 Fixing some Z values and formulae	7118658.cif
177703	2016-03-05	cif/ Updating files of 7118657, 7118658 Original log message: Adding full bibliography for 7118657--7118658.cif.	7118658.cif
175191	2016-01-28	cif/ Adding structures of 7118657, 7118658 via cif-deposit CGI script.	7118658.cif