Crystallography Open Database

Information card for entry 4027376

Preview

Coordinates	4027376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	O1[C@]23CC[C@@](O)([C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC[C@]13C)C
Title of publication	Biomimetic Semisynthesis of Arglabin from Parthenolide
Authors of publication	Jia-Dai Zhai; Dongmei Li; Jing Long; Hao-Liang Zhang; Jian-Ping Lin; Chuan-Jiang Qiu; Quan Zhang; Yue Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7103 - 7107
a	6.1718 ± 0.0014 Å
b	13.887 ± 0.003 Å
c	15.127 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1296.5 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0397
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027376.cif
81458	2013-04-15	cif/ Adding structures of 4027376 via cif-deposit CGI script.	4027376.cif