Crystallography Open Database

Information card for entry 1540529

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Structure parameters

Formula	C21 H36 O3
Calculated formula	C21 H36 O3
SMILES	O[C@@H]1CC[C@@]2([C@@H](C1(C)C)C[C@@H](O)C1=C[C@@](CC[C@@H]21)(C)C=C)C.OC
Title of publication	Bioactive ent-Pimarane and ent-Abietane Diterpenoids from the Whole Plants of Chloranthus henryi.
Authors of publication	Xie, Chunfeng; Sun, Lingmei; Liao, Kai; Liu, Sheng; Wang, Meicheng; Xu, Jing; Bartlam, Mark; Guo, Yuanqiang
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	11
Pages of publication	2800 - 2807
a	6.7178 ± 0.0011 Å
b	17.015 ± 0.002 Å
c	34.5 ± 0.006 Å
α	90°
β	90.064 ± 0.006°
γ	90°
Cell volume	3943.5 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.038
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540529.cif
170807	2015-12-06	cif/ Updating files of 1540528, 1540529 Original log message: Adding full bibliography for 1540528--1540529.cif.	1540529.cif
170276	2015-11-14	cif/ Adding structures of 1540529 via cif-deposit CGI script.	1540529.cif