Crystallography Open Database

Information card for entry 2011224

2011223 << 2011224 >> 2011225

Preview

Coordinates	2011224.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 3β-acetoxy-12-oxo-18β-olean-28-oate
Formula	C33 H52 O5
Calculated formula	C33 H52 O5
SMILES	O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC(=O)[C@H]2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C)C)C)C(=O)C
Title of publication	Triterpenoide. XX. 3β-Acetoxy-12-oxo-18β-olean- und 3β-Acetoxy-12,19-dioxo-9(11),13(18)-oleandien-28-säure-methylester
Authors of publication	Gzella, Andrzej
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	8
Pages of publication	983 - 985
a	7.0662 ± 0.0016 Å
b	22.083 ± 0.003 Å
c	40.141 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6263.7 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.088
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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