Crystallography Open Database

Information card for entry 1553324

Preview

Coordinates	1553324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O3
Calculated formula	C15 H20 O3
SMILES	O[C@H]1[C@@]2(O)C(=CC1(C)C)C(=O)C(=C1[C@@]2(CC1)C)C
Title of publication	Protoilludane, Illudalane, and Botryane Sesquiterpenoids from the Endophytic Fungus Phomopsis sp. TJ507A.
Authors of publication	Xie, Shuangshuang; Wu, Ye; Qiao, Yuben; Guo, Yi; Wang, Jianping; Hu, Zhengxi; Zhang, Qing; Li, Xiaonian; Huang, Jinfeng; Zhou, Qun; Luo, Zengwei; Liu, Junjun; Zhu, Hucheng; Xue, Yongbo; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	6
Pages of publication	1311 - 1320
a	7.9251 ± 0.0003 Å
b	11.9865 ± 0.0004 Å
c	14.2732 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1355.87 ± 0.08 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	0.0515
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
234103 (current)	2019-11-23	cif/ Adding structures of 1553324 via cif-deposit CGI script.	1553324.cif