Crystallography Open Database

Information card for entry 7223836

Preview

Coordinates	7223836.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	vitamin D3
Formula	C27 H44 O
Calculated formula	C27 H44 O
SMILES	O[C@H]1CCC(=C)C(=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)/C1
Title of publication	Selective crystallization of vitamin D3for the preparation of novel conformational polymorphs with distinctive chemical stability
Authors of publication	Wang, Jian-Rong; Zhu, Bingqing; Yu, Qihui; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1101
a	28.2798 ± 0.0011 Å
b	28.2798 ± 0.0011 Å
c	5.9321 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	4108.6 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	3
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
177739 (current)	2016-03-05	cif/ Updating files of 7223836 Original log message: Adding full bibliography for 7223836.cif.	7223836.cif
174361	2016-01-12	cif/ Adding structures of 7223836 via cif-deposit CGI script.	7223836.cif