Crystallography Open Database

Information card for entry 1558288

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Structure parameters

Formula	C19 H28 O3
Calculated formula	C19 H28 O3
SMILES	O=C1C2=C(CC1)[C@H]([C@@H](O)CC1=C(C(C)C)CC[C@@]1([C@H]2O)C)C
Title of publication	Modified Fusicoccane-Type Diterpenoids from <i>Alternaria brassicicola</i>.
Authors of publication	Li, Fengli; Lin, Shuang; Zhang, Sitian; Pan, Lifen; Chai, Chenwei; Su, Jun-Cheng; Yang, Beiye; Liu, Junjun; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	6
Pages of publication	1931 - 1938
a	9.1596 ± 0.0009 Å
b	9.9432 ± 0.0009 Å
c	17.9178 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1631.9 ± 0.3 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	0.032
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558288.cif
253729	2020-07-04	cif/ Updating files of 1558288, 1558289 Original log message: Adding full bibliography for 1558288--1558289.cif.	1558288.cif
253102	2020-06-12	cif/ Adding structures of 1558288 via cif-deposit CGI script.	1558288.cif