Crystallography Open Database

Information card for entry 1545001

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Structure parameters

Formula	C23 H30 O6
Calculated formula	C23 H30 O6
SMILES	o1ccc2c1[C@@H]1OC[C@]34[C@@H]1[C@@H](CC[C@H]4[C@@]([C@@H](OC(=O)C)CC3)(C(=O)OC)C)[C@H]2C
Title of publication	Diterpenoids of the Cassane Type from Caesalpinia decapetala.
Authors of publication	Qiao, Yuben; Xu, Qianqian; Hu, Zhengxi; Li, Xiao-Nian; Xiang, Ming; Liu, Junjun; Huang, Jinfeng; Zhu, Hucheng; Wang, Jianping; Luo, Zengwei; Xue, Yongbo; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	12
Pages of publication	3134 - 3142
a	8.407 ± 0.0004 Å
b	23.1784 ± 0.0013 Å
c	11.0659 ± 0.0006 Å
α	90°
β	100.323 ± 0.002°
γ	90°
Cell volume	2121.41 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0553
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
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.	1545001.cif
189878	2017-01-05	cif/ Adding structures of 1545001 via cif-deposit CGI script.	1545001.cif