Crystallography Open Database

Information card for entry 1574503

Preview

Coordinates	1574503.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Acetyl-2-amino-4-(2-fluorophenyl)-6-methyl-4<i>H</i>-pyran-3-carbonitrile dichloromethane hemisolvate
Formula	C31 H28 Cl2 F2 N4 O4
Calculated formula	C30.9999 H27.9998 Cl1.9998 F2 N4 O4
Title of publication	5-Acetyl-2-amino-4-(2-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile dichlomethane hemisolvate
Authors of publication	Nyapola, Carren; Zamisa, Sizwe J.; Omondi, Bernard; Njogu, Eric M.
Journal of publication	IUCrData
Year of publication	2025
Journal volume	10
Journal issue	4
a	10.867 ± 0.0004 Å
b	15.2671 ± 0.0006 Å
c	19.1569 ± 0.0008 Å
α	90°
β	97.463 ± 0.002°
γ	90°
Cell volume	3151.4 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.0964
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.2132
Weighted residual factors for all reflections included in the refinement	0.2387
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299402 (current)	2025-04-25	cif/ Adding structures of 1574503 via cif-deposit CGI script.	1574503.cif