Crystallography Open Database

Information card for entry 1567123

Preview

Coordinates	1567123.cif
Original IUCr paper	HTML

Structure parameters

Formula	C50 H53 I N4 O14 S2
Calculated formula	C50 H53 I N4 O14 S2
SMILES	CS(=O)(=O)C[C@@H](N1C(=O)c2c(C1=O)cccc2NC(=O)C)c1cc(c(cc1)OC)OCC.c1(ccccc1)I.CS(=O)(=O)C[C@@H](N1C(=O)c2c(C1=O)cccc2NC(=O)C)c1cc(c(cc1)OC)OCC
Title of publication	Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms
Authors of publication	Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	4
a	12.9104 ± 0.0001 Å
b	12.9104 ± 0.0001 Å
c	29.4495 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4908.6 ± 0.06 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for all reflections	0.0794
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	0.9968
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276036 (current)	2022-06-15	cif/ Adding structures of 1567116, 1567117, 1567118, 1567119, 1567120, 1567121, 1567122, 1567123, 1567124, 1567125, 1567126, 1567127, 1567128, 1567129, 1567130 via cif-deposit CGI script.	1567123.cif