Crystallography Open Database

Information card for entry 8105455

Preview

Coordinates	8105455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H54 O5
Calculated formula	C39 H54 O5
SMILES	O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2C[C@](CC1)(C(=O)OCc1ccccc1)C)C)C)C)C)C(=O)C
Title of publication	The crystal structure of benzyl 3β-acetylglycyrrhetate, C39H54O5
Authors of publication	Zhao, Ruo-Lin; Wang, Hui-Yun; Wang, Xiao-Hui; Liu, Li; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1319 - 1321
a	6.98138 ± 0.00017 Å
b	37.905 ± 0.0006 Å
c	7.28644 ± 0.00016 Å
α	90°
β	117.789 ± 0.003°
γ	90°
Cell volume	1705.83 ± 0.08 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	0.0345
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
276154 (current)	2022-06-22	cif/ Adding structures of 8105455 via cif-deposit CGI script.	8105455.cif