Crystallography Open Database

Information card for entry 8106554

Preview

Coordinates	8106554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 N4 O6 S
Calculated formula	C23 H28 N4 O6 S
SMILES	S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC=C2C(=O)CC(CC2=O)(C)C)cc1.O=C(O)C
Title of publication	Crystal structure of the co-crystalline adduct 4-((4,4-dimethyl-2,6-dioxocyclohexylidene)methylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide - acetic acid (1/1), C21H24N4O4S ⋅ C2H4O2
Authors of publication	Ghorab, Mostafa M.; Alsaid, Mansour S.; Al-Dosari, Mohmmed S.; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	417 - 419
a	7.3612 ± 0.0003 Å
b	9.237 ± 0.0004 Å
c	19.294 ± 0.0008 Å
α	94.657 ± 0.002°
β	96.902 ± 0.002°
γ	113.01 ± 0.002°
Cell volume	1186.92 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1254
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
280530 (current)	2023-01-23	cif/ Adding structures of 8106554 via cif-deposit CGI script.	8106554.cif