Crystallography Open Database

Information card for entry 1558289

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Structure parameters

Formula	C21 H28 O5
Calculated formula	C21 H28 O5
SMILES	O(C)CC1=C2[C@@]3(O[C@@]4(C(=CC(=O)[C@@]4(C2=O)C)C(C)C)C[C@H](O)[C@@H]3C)CC1
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	10.9785 ± 0.0001 Å
b	7.5525 ± 0.0001 Å
c	11.4085 ± 0.0001 Å
α	90°
β	99.327 ± 0.001°
γ	90°
Cell volume	933.431 ± 0.017 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	0.0324
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1558289.cif
253729	2020-07-04	cif/ Updating files of 1558288, 1558289 Original log message: Adding full bibliography for 1558288--1558289.cif.	1558289.cif
253103	2020-06-12	cif/ Adding structures of 1558289 via cif-deposit CGI script.	1558289.cif