Crystallography Open Database

Information card for entry 2109014

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Structure parameters

Common name	benzyl ester of 11-keto oleanolic acid
Formula	C37 H52 O4
Calculated formula	C37 H52 O4
SMILES	[C@@]12(CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1)C)C)(C)C)O)C
Title of publication	Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives
Authors of publication	Langer, Dominik; Wicher, Barbara; Bendzinska-Berus, Wioletta; Bednarczyk-Cwynar, Barbara; Tykarska, Ewa
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	4
a	6.7857 ± 0.0002 Å
b	13 ± 0.0003 Å
c	17.8671 ± 0.0004 Å
α	90°
β	94.87 ± 0.002°
γ	90°
Cell volume	1570.44 ± 0.07 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0319
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276889 (current)	2022-07-23	cif/ hkl/ Adding structures of 2109009, 2109010, 2109011, 2109012, 2109013, 2109014, 2109015, 2109016, 2109017, 2109018, 2109019 via cif-deposit CGI script.	2109014.cif 2109014.hkl