Crystallography Open Database

Information card for entry 8104866

Preview

Coordinates	8104866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46.234 O3.167
Calculated formula	C30 H46 O3
SMILES	O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O)C)C)C
Title of publication	The crystal structure of 3-oxo-urs-12-en-28-oic acid, C30H46O3·1/6H2O
Authors of publication	Wang, Xiao-Hui; Wang, Hui-yun; Wang, Jia-Zhen; Zhang, Mei; Chen, Xiao-Qian; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	1 - 5
a	29.4307 ± 0.0004 Å
b	15.42797 ± 0.00017 Å
c	18.4667 ± 0.0002 Å
α	90°
β	104.465 ± 0.0012°
γ	90°
Cell volume	8119.11 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0485
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273980 (current)	2022-03-25	cif/ Adding structures of 8104866 via cif-deposit CGI script.	8104866.cif