Crystallography Open Database

Information card for entry 7118657

Preview

Coordinates	7118657.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	VD23
Formula	C55 H88 O2
Calculated formula	C55 H88 O2
SMILES	[C@@H](/C=C/[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C\3C[C@@H](O)CCC3=C)CCC2)CC1)C)C)(C)C(C)C.C1CC(=C)C(=C\C=C/2[C@H]3[C@@]([C@@H]([C@@H](CCCC(C)C)C)CC3)(CCC2)C)/C[C@H]1O
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	7.3985 ± 0.0009 Å
b	19.856 ± 0.002 Å
c	35.447 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5207.3 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1325
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.2027
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
177703 (current)	2016-03-05	cif/ Updating files of 7118657, 7118658 Original log message: Adding full bibliography for 7118657--7118658.cif.	7118657.cif
175191	2016-01-28	cif/ Adding structures of 7118657, 7118658 via cif-deposit CGI script.	7118657.cif