Crystallography Open Database

Information card for entry 1517409

Preview

Coordinates	1517409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H23 N O3
Calculated formula	C15 H23 N O3
SMILES	O[C@@H]1[C@H]2O[C@@]2(CCC=C(CC[C@@H]1C(=C)C(=O)N)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	11.012 ± 0.002 Å
b	11.015 ± 0.002 Å
c	12.183 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1477.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0541
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0856
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
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.	1517409.cif
123049	2014-09-06	cif/ Updating files of 1517409, 1517410 Original log message: Adding full bibliography for 1517409--1517410.cif.	1517409.cif
122315	2014-08-21	cif/ Adding structures of 1517409 via cif-deposit CGI script.	1517409.cif