Crystallography Open Database

Information card for entry 8105570

Preview

Coordinates	8105570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 O3
Calculated formula	C30 H48 O3
SMILES	C1CC(=O)C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC(=O)[C@H]1[C@]3(CC[C@@H]1[C@@]1(C)CCCC(C)(C)O1)C)C)(C)C
Title of publication	Crystal structure of (20R)-20,25-epoxy-dammaran-3,12-dione, C30H48O3
Authors of publication	Deng, Jian-Qiang; Mu, Xiao-Dong; Zhao, Ruo-Lin; Liu, Zhi; Tang, Hang-Jun; He, Meng; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	145 - 147
a	7.871 ± 0.0016 Å
b	13.8 ± 0.003 Å
c	24.561 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2667.8 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0684
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.239
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
276403 (current)	2022-06-29	cif/ Adding structures of 8105570 via cif-deposit CGI script.	8105570.cif