Crystallography Open Database

Information card for entry 4037318

Preview

Coordinates	4037318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O4
Calculated formula	C15 H24 O4
SMILES	[C@]12(C=C(C(=O)C1)C)[C@@H]([C@@H]([C@H](C[C@H]2C)O)C(C)(C)O)O
Title of publication	Bioactive Sesquiterpenes from the Edible Mushroom Flammulina velutipes and Their Biosynthetic Pathway Confirmed by Genome Analysis and Chemical Evidence.
Authors of publication	Tao, Qiaoqiao; Ma, Ke; Yang, Yanlong; Wang, Kai; Chen, Baosong; Huang, Ying; Han, Junjie; Bao, Li; Liu, Xiao-Bin; Yang, Zhuliang; Yin, Wen-Bing; Liu, Hongwei
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	20
Pages of publication	9867 - 9877
a	7.0162 ± 0.0004 Å
b	9.8847 ± 0.0006 Å
c	20.6163 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1429.8 ± 0.15 Å³
Cell temperature	108 K
Ambient diffraction temperature	108 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	0.0416
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235943 (current)	2019-11-24	cif/ Adding structures of 4037318 via cif-deposit CGI script.	4037318.cif