Crystallography Open Database

Information card for entry 7110258

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Structure parameters

Common name	1b
Formula	C54 H92 O2
Calculated formula	C54 H92 O2
SMILES	O[C@@H]1C/C(=C/C=C\2[C@H]3[C@]([C@@H]([C@@H](CCCC(C)C)C)CC3)(C)CCC2)C(=C)CC1.O[C@@H]1C[C@@H]2CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@]2(CC1)C
Title of publication	Stabilizing vitamin D3 by conformationally selective co-crystallization
Authors of publication	Jian-Rong Wang; Chun Zhou; Xueping Yu; Xuefeng Mei
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	855
a	33.2196 ± 0.001 Å
b	6.8885 ± 0.0003 Å
c	21.612 ± 0.0007 Å
α	90°
β	98.464 ± 0.002°
γ	90°
Cell volume	4891.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110258.cif
180216	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110258.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110258.cif
93836	2014-01-15	cif/ Adding structures of 7110257, 7110258 via cif-deposit CGI script.	7110258.cif