Crystallography Open Database

Information card for entry 4035881

Preview

Coordinates	4035881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 O3
Calculated formula	C19 H26 O3
SMILES	O=C([C@H]1CC[C@H]2C(CCC[C@]12C)(C)C)Cc1c(=O)ccoc1
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	6.3688 ± 0.0001 Å
b	12.2935 ± 0.0002 Å
c	21.2458 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1663.44 ± 0.05 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 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	0.046
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
227289 (current)	2019-11-11	cif/ Adding structures of 4035881 via cif-deposit CGI script.	4035881.cif