Crystallography Open Database

Information card for entry 7230716

Preview

Coordinates	7230716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N3 O6 S
Calculated formula	C21 H23 N3 O6 S
Title of publication	The effect of the intramolecular C‒H⋯O interactions on the conformational preferences of bis-arylsulfones ‒ 5-HT6 receptor antagonists and beyond
Authors of publication	Kalinowska-Tłuścik, Justyna; Staroń, Jakub; Krawczuk, Anna; Mordalski, Stefan; Warszycki, Dawid; Satała, Grzegorz; Hogendorf, Adam S.; Bojarski, Andrzej J.
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	33
Pages of publication	18672
a	8.1025 ± 0.0002 Å
b	25.7392 ± 0.0004 Å
c	10.5439 ± 0.0002 Å
α	90°
β	109.355 ± 0.002°
γ	90°
Cell volume	2074.67 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
207900 (current)	2018-05-22	cif/ Adding structures of 7230708, 7230709, 7230710, 7230711, 7230712, 7230713, 7230714, 7230715, 7230716, 7230717, 7230718 via cif-deposit CGI script.	7230716.cif