Crystallography Open Database

Information card for entry 1553323

Preview

Coordinates	1553323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 O3
Calculated formula	C16 H24 O3
SMILES	OCCc1c(c2C(OC)C(Cc2c(O)c1C)(C)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	8.7757 ± 0.0012 Å
b	9.156 ± 0.0012 Å
c	9.8895 ± 0.0013 Å
α	73.107 ± 0.004°
β	85.312 ± 0.006°
γ	82.044 ± 0.005°
Cell volume	752.29 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1933
Residual factor for significantly intense reflections	0.1889
Weighted residual factors for significantly intense reflections	0.4334
Weighted residual factors for all reflections included in the refinement	0.4464
Goodness-of-fit parameter for all reflections included in the refinement	2.079
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
234102 (current)	2019-11-23	cif/ Adding structures of 1553323 via cif-deposit CGI script.	1553323.cif