Crystallography Open Database

Information card for entry 4028663

Preview

Coordinates	4028663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 O2
Calculated formula	C16 H22 O2
SMILES	O1[C@@H]2[C@H]3C[C@@]3(CCC=C(CC[C@H]2C(=C)C1=O)C)C
Title of publication	Protection-Group-Free Semisyntheses of Parthenolide and Its Cyclopropyl Analogue
Authors of publication	Jing Long; Ya-Hui Ding; Pan-Pan Wang; Quan Zhang; Yue Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10512 - 10518
a	6.8519 ± 0.0015 Å
b	13.52 ± 0.003 Å
c	14.696 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1361.4 ± 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	0.0362
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178465 (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 4/02/86.	4028663.cif
94862	2014-01-28	cif/ Adding structures of 4028663 via cif-deposit CGI script.	4028663.cif