Crystallography Open Database

Information card for entry 1565108

Preview

Coordinates	1565108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 O4
Calculated formula	C15 H22 O4
SMILES	O[C@]12[C@@](O)(OCC2=C)C[C@@H]2C(=O)CC[C@@H]([C@@]2(C)C1)C
Title of publication	Eremophilane Sesquiterpenoids with Antibacterial and Anti-inflammatory Activities from the Endophytic Fungus <i>Septoria rudbeckiae</i>.
Authors of publication	Li-Bin, Lin; Xiao, Jian; Zhang, Qiang; Han, Rui; Xu, Biao; Yang, Sheng-Xiang; Han, Wen-Bo; Tang, Jiang-Jiang; Gao, Jin-Ming
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2021
Journal volume	69
Journal issue	40
Pages of publication	11878 - 11889
a	9.243 ± 0.0002 Å
b	10.9509 ± 0.0003 Å
c	13.4319 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1359.57 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 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	0.0417
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270279 (current)	2021-11-04	cif/ Adding structures of 1565108 via cif-deposit CGI script.	1565108.cif