Crystallography Open Database

Information card for entry 2108963

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Structure parameters

Common name	glycyrrhetinic acid isopropyl ester
Formula	C33 H52 O4
Calculated formula	C33 H52 O4
SMILES	C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C(=O)C=C1[C@]3(CC[C@@]2([C@H]1C[C@@](CC2)(C)C(=O)OC(C)C)C)C)C)(C)C)O
Title of publication	Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester
Authors of publication	Langer, Dominik; Wicher, Barbara; Tykarska, Ewa
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	3
a	11.8862 ± 0.0003 Å
b	13.1419 ± 0.0003 Å
c	18.8884 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2950.51 ± 0.12 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 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	0.0443
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
274909 (current)	2022-05-05	cif/ hkl/ Adding structures of 2108963, 2108964, 2108965, 2108966 via cif-deposit CGI script.	2108963.cif 2108963.hkl