Crystallography Open Database

Information card for entry 7240213

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Structure parameters

Formula	C54 H92 O3
Calculated formula	C54 H92 O3
SMILES	OC(CCC[C@H]([C@@H]1[C@]2(CCCC(=C\C=C/3C[C@@H](O)CCC3=C)/[C@@H]2CC1)C)C)(C)C.O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)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	6.9042 ± 0.0008 Å
b	22.803 ± 0.003 Å
c	31.694 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4989.8 ± 1.1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.1245
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240213.cif
249771	2020-03-27	cif/ Adding structures of 7240212, 7240213 via cif-deposit CGI script.	7240213.cif