Crystallography Open Database

Information card for entry 1542667

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Structure parameters

Formula	C26 H34 O8
Calculated formula	C26 H34 O8
SMILES	O([C@@H]1[C@H]2[C@@](OC(=O)C)(C(=O)[C@]3([C@@H]4CC(C)(C(=O)C4=C[C@@H]([C@@H]2OC(=O)C)C3)C)C)C[C@@H]1C)C(=O)C
Title of publication	One-Step Semisynthesis of a Segetane Diterpenoid from a Jatrophane Precursor via a Diels-Alder Reaction.
Authors of publication	Wan, Luo-Sheng; Shao, Li-Dong; Fu, Liangbing; Xu, Jun; Zhu, Guo-Lei; Peng, Xing-Rong; Li, Xiao-Nian; Li, Yan; Qiu, Ming-Hua
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	3
Pages of publication	496 - 499
a	7.8754 ± 0.0001 Å
b	9.4243 ± 0.0001 Å
c	32.1424 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2385.61 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0311
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1542667.cif
177317	2016-03-04	cif/ Adding structures of 1542667 via cif-deposit CGI script.	1542667.cif