Crystallography Open Database

Information card for entry 1553322

Preview

Coordinates	1553322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O3
Calculated formula	C15 H24 O3
SMILES	O[C@@]12[C@@H](C)C(=O)[C@]3(O)CC(C)(C[C@@H]3[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	11.3606 ± 0.0003 Å
b	13.5941 ± 0.0004 Å
c	9.1502 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1413.13 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
234101 (current)	2019-11-23	cif/ Adding structures of 1553322 via cif-deposit CGI script.	1553322.cif