Crystallography Open Database

Information card for entry 8106420

Preview

Coordinates	8106420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 O6
Calculated formula	C20 H24 O6
SMILES	C1(=O)C=CC([C@@H](C(=O)O)[C@@]21[C@H]1[C@@]3(C(=O)OC2)C[C@@H](CC1)[C@@H](C3=O)C)(C)C
Title of publication	Crystal constructure of 16(S)-methyl-6α-carboxy-1, 15-dioxo-6, 7-seco-ent-kaur-2-en-7, 20-olide, C20H24O6
Authors of publication	Zhao, Neng-Wu; Ye, Jiang-Hai; Zhao, Chen-Liang; Zhang, Jing-Jie; Pan, Lu-Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	27 - 28
a	7.697 ± 0.014 Å
b	13.91 ± 0.02 Å
c	16.75 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	1793 ± 5 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	0.0638
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280149 (current)	2023-01-06	cif/ Adding structures of 8106420 via cif-deposit CGI script.	8106420.cif