Crystallography Open Database

Information card for entry 2312831

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Coordinates	2312831.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Amino-3-(4-chlorophenyl)-2-cyano-3<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyridine-4-carboxamide
Formula	C19 H13 Cl N4 O S
Calculated formula	C19 H13 Cl N4 O S
Title of publication	Crystal structure of 1-amino-3-(4-chloro-phen-yl)-2-cyano-3<i>H</i>-benzo[4,5]thia-zolo[3,2-<i>a</i>]pyridine-4-carboxamide.
Authors of publication	Metwally, Nadia H.; Elgemeie, Galal H.; Abd Al-Latif, El-Shimaa S M; Jones, Peter G.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 4
Pages of publication	279 - 283
a	9.12784 ± 0.00017 Å
b	9.29662 ± 0.00017 Å
c	10.85172 ± 0.00019 Å
α	83.0139 ± 0.0014°
β	73.4998 ± 0.0016°
γ	71.4982 ± 0.0016°
Cell volume	836.8 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 ± 0.11 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
299509 (current)	2025-05-03	cif/ Adding structures of 2312831 via cif-deposit CGI script.	2312831.cif