Crystallography Open Database

Information card for entry 7154996

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Structure parameters

Formula	C20 H24 O3
Calculated formula	C20 H24 O3
SMILES	O1c2c3c(C=C[C@@]4(C(CC[C@]34C1=O)(C)C)C)cc(c2O)C(C)C
Title of publication	Abietane diterpenoids from Caryopteris incana (Thunb.) Miq.
Authors of publication	Zhao, Sen-Miao; Chou, Gui-Xin; Yang, Qing-Shan; Wang, Wei; Zhou, Jian-Li
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	14
Pages of publication	3510 - 3520
a	12.3871 ± 0.0001 Å
b	10.734 ± 0.0001 Å
c	12.8666 ± 0.0001 Å
α	90°
β	103.68°
γ	90°
Cell volume	1662.25 ± 0.02 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0375
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154996.cif
181802	2016-04-05	cif/ Updating files of 7154996, 7154997, 7154998 Original log message: Adding full bibliography for 7154996--7154998.cif.	7154996.cif
177034	2016-02-27	cif/ Adding structures of 7154996, 7154997, 7154998 via cif-deposit CGI script.	7154996.cif