Crystallography Open Database

Information card for entry 2109017

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Structure parameters

Common name	n-butyl ester of 11-keto oleanolic acid
Formula	C34 H54 O4
Calculated formula	C34 H54 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]1CC(CC2)(C)C)C(=O)OCCCC)C)C)(C)C)O
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	10.7032 ± 0.0001 Å
b	16.2471 ± 0.0002 Å
c	17.3698 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3020.54 ± 0.07 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0375
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	2109017.cif 2109017.hkl