Crystallography Open Database

Information card for entry 7217671

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Structure parameters

Formula	C27 H33 Br O4
Calculated formula	C27 H33 Br O4
SMILES	Brc1ccc(C(=O)OC/C=C([C@@H]2C[C@H]3C(=CC[C@H]4C(CCC[C@]34C)(C)C)C(=O)O2)\C)cc1
Title of publication	Labdane-Type Diterpenoids from Croton laevigatus
Authors of publication	Huang, Hong-Li; Qi, Feng-Ming; Yuan, Ji-Cheng; Zhao, Cai-Gui; Yang, Jing-Wei; Fang, Fu-Hu; Wu, Quan-xiang; Gao, Kun; Yuan, Cheng-Shan
Journal of publication	RSC Advances
Year of publication	2014
a	11.718 ± 0.016 Å
b	8.241 ± 0.011 Å
c	13.602 ± 0.018 Å
α	90°
β	107.699 ± 0.013°
γ	90°
Cell volume	1251 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217671.cif
180507	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76.	7217671.cif
121886	2014-08-12	cif/ Adding structures of 7217671, 7217672, 7217673, 7217674, 7217675, 7217676, 7217677 via cif-deposit CGI script.	7217671.cif