Crystallography Open Database

Information card for entry 2109013

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Structure parameters

Chemical name	benzyl ester of oleanolic acid
Formula	C37 H54 O3
Calculated formula	C37 H54 O3
SMILES	C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC=C1[C@]3(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)OCc1ccccc1)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	6.8066 ± 0.0001 Å
b	12.8648 ± 0.0002 Å
c	17.883 ± 0.0003 Å
α	90°
β	94.885 ± 0.001°
γ	90°
Cell volume	1560.25 ± 0.04 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130.15 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	0.035
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	2109013.cif 2109013.hkl