Crystallography Open Database

Information card for entry 2243880

Preview

Coordinates	2243880.cif
Structure factors	2243880.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>S</i>,<i>E</i>)-3-[4-(Furan-2-yl)-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>][1,4]diazepin-2-ylidene]-6-methyl-2<i>H</i>-pyran-2,4(3<i>H</i>)-dione
Formula	C19 H16 N2 O4
Calculated formula	C19 H16 N2 O4
SMILES	O1C(=CC(=O)C(=C\2Nc3c(NC(C2)c2occc2)cccc3)/C1=O)C
Title of publication	Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine
Authors of publication	El Hafi, Mohamed; Lahmidi, Sanae; El Ghayati, Lhoussaine; Hökelek, Tuncer; Mague, Joel T.; Amer, Bushra; Sebbar, Nada Kheira; Essassi, El Mokhtar
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	8
Pages of publication	834 - 838
a	7.0111 ± 0.0008 Å
b	11.0123 ± 0.0013 Å
c	20.493 ± 0.002 Å
α	90°
β	96.202 ± 0.005°
γ	90°
Cell volume	1573 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1039
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1999
Weighted residual factors for all reflections included in the refinement	0.2138
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
267785 (current)	2021-07-28	cif/ hkl/ Adding structures of 2243880 via cif-deposit CGI script.	2243880.cif 2243880.hkl