Crystallography Open Database

Information card for entry 8104794

Preview

Coordinates	8104794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N4 O4 S
Calculated formula	C14 H18 N4 O4 S
SMILES	S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1.O1CCOCC1
Title of publication	Crystal structure of 4-amino-N-(2-pyrimidinyl)benzenesulfonamide–1,4-dioxane (1/1), C14H18N4O4S
Authors of publication	Wang, Ruonan; Heng, Tianyu; Yang, Dezhi; Zhang, Li; Lu, Yang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	659 - 661
a	9.0271 ± 0.0006 Å
b	10.6578 ± 0.0008 Å
c	16.3584 ± 0.0011 Å
α	90.083 ± 0.006°
β	92.278 ± 0.006°
γ	103.085 ± 0.006°
Cell volume	1531.66 ± 0.19 Å³
Cell temperature	110.9 ± 0.3 K
Ambient diffraction temperature	110.9 ± 0.3 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
273794 (current)	2022-03-18	cif/ Adding structures of 8104794 via cif-deposit CGI script.	8104794.cif