Crystallography Open Database

Information card for entry 8107040

Preview

Coordinates	8107040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 O6
Calculated formula	C22 H32 O6
SMILES	[C@@H]1(CCC([C@H]2C[C@@]3([C@]45[C@H]([C@]12CO3)CC[C@H]([C@H]4O)C(=C)[C@H]5O)O)(C)C)OC(=O)C
Title of publication	Crystal structure of 7β,14β,15β-trihydroxy-1α-acetoxy-7α,20-epoxy-ent-kaurane, C22H32O6
Authors of publication	Lv, Jun; Ye, Jiang-Hai; Yang, Li-Yong; Zhao, Chen-Liang; Zhang, Jing-Jie; Pan, Lu-Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	893 - 894
a	9.111 ± 0.003 Å
b	9.535 ± 0.003 Å
c	11.331 ± 0.004 Å
α	90°
β	92.703 ± 0.004°
γ	90°
Cell volume	983.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0465
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1152
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
282395 (current)	2023-04-05	cif/ Adding structures of 8107040 via cif-deposit CGI script.	8107040.cif