Crystallography Open Database

Information card for entry 1566134

Preview

Coordinates	1566134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N O3
Calculated formula	C22 H29 N O3
SMILES	C1(=O)[C@H]([C@H]2[C@@H]([C@@H]3[C@](CC/C=C(/CC2)C)(C)O3)O1)CNc1ccc(cc1)C
Title of publication	Aniline-containing derivatives of parthenolide: Synthesis and anti-chronic lymphocytic leukaemia activity
Authors of publication	Quy, Alex S.; Li, Xingjian; Male, Louise; Stankovic, Tatjana; Agathanggelou, Angelo; Fossey, John S.
Journal of publication	Tetrahedron
Year of publication	2020
Journal volume	76
Journal issue	48
Pages of publication	131631
a	11.1281 ± 0.0003 Å
b	7.1835 ± 0.0002 Å
c	11.805 ± 0.0003 Å
α	90°
β	93.143 ± 0.002°
γ	90°
Cell volume	942.26 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272247 (current)	2022-01-26	cif/ Adding structures of 1566134 via cif-deposit CGI script.	1566134.cif