Crystallography Open Database

Information card for entry 1517410

Preview

Coordinates	1517410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O3
Calculated formula	C15 H20 O3
SMILES	O1[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@H]1CCC(=CCC2)C)C
Title of publication	Total syntheses of parthenolide and its analogues with macrocyclic stereocontrol.
Authors of publication	Long, Jing; Zhang, Shan-Feng; Wang, Pan-Pan; Zhang, Xue-Mei; Yang, Zhong-Jin; Zhang, Quan; Chen, Yue
Journal of publication	Journal of medicinal chemistry
Year of publication	2014
Journal volume	57
Journal issue	16
Pages of publication	7098 - 7112
a	6.1945 ± 0.0019 Å
b	10.289 ± 0.002 Å
c	21.907 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1396.2 ± 0.6 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	0.0658
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517410.cif
123049	2014-09-06	cif/ Updating files of 1517409, 1517410 Original log message: Adding full bibliography for 1517409--1517410.cif.	1517410.cif
122316	2014-08-21	cif/ Adding structures of 1517410 via cif-deposit CGI script.	1517410.cif