Crystallography Open Database

Information card for entry 4028662

Preview

Coordinates	4028662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O3
Calculated formula	C15 H20 O3
SMILES	O1[C@H]2[C@H](C(=C)C1=O)CCC(=CCC[C@]1(O[C@H]21)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	11.9456 ± 0.0011 Å
b	12.2757 ± 0.0012 Å
c	18.78 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2753.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0737
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4028662.cif
94861	2014-01-28	cif/ Adding structures of 4028662 via cif-deposit CGI script.	4028662.cif