Crystallography Open Database

Information card for entry 4035882

Preview

Coordinates	4035882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O3
Calculated formula	C20 H28 O3
SMILES	O[C@]12CC[C@H]3C(CCC[C@@]3([C@H]1Cc1c(=O)ccoc1C2)C)(C)C
Title of publication	Maximumins A-D, Rearranged Labdane-Type Diterpenoids with Four Different Carbon Skeletons from Amomum maximum.
Authors of publication	Ji, Kai-Long; Fan, Yao-Yue; Ge, Zhan-Peng; Sheng, Li; Xu, You-Kai; Gan, Li-She; Li, Jing-Ya; Yue, Jian-Min
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	282 - 288
a	13.2915 ± 0.0003 Å
b	7.2927 ± 0.0002 Å
c	17.9828 ± 0.0005 Å
α	90°
β	106.01 ± 0.001°
γ	90°
Cell volume	1675.48 ± 0.08 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227290 (current)	2019-11-11	cif/ Adding structures of 4035882 via cif-deposit CGI script.	4035882.cif