Crystallography Open Database

Information card for entry 1566135

Preview

Coordinates	1566135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H25 O4.5
Calculated formula	C16 H25 O4.5
SMILES	C1(=O)C(=C)[C@H]2[C@@H]([C@H]3[C@@](C)(CC[C@H]3[C@@](C)(CC2)OC)O)O1.O
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	6.42575 ± 0.00009 Å
b	25.7445 ± 0.0003 Å
c	9.53536 ± 0.00012 Å
α	90°
β	105.067 ± 0.0013°
γ	90°
Cell volume	1523.18 ± 0.03 Å³
Cell temperature	99.9 ± 0.5 K
Ambient diffraction temperature	99.9 ± 0.5 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1566135.cif
272248	2022-01-26	cif/ Adding structures of 1566135 via cif-deposit CGI script.	1566135.cif