Crystallography Open Database

Information card for entry 2242827

Preview

Coordinates	2242827.cif
Structure factors	2242827.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(4,4-Dimethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-ylidene)-6-methyl-3,4-dihydro-2<i>H</i>-pyran-2,4-dione
Formula	C17 H18 N2 O3
Calculated formula	C17 H18 N2 O3
SMILES	O=C1C(=C\2Nc3c(NC(C2)(C)C)cccc3)/C(=O)OC(=C1)C
Title of publication	Synthesis, crystal structure and Hirshfeld surface analysis of 3-(4,4-dimethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-ylidene)-6-methyl-3,4-dihydro-2<i>H</i>-pyran-2,4-dione
Authors of publication	Samba, Mohamed; Minnih, Mohamed Said; Hökelek, Tuncer; Kaur, Manpreet; Jasinski, Jerry P.; Sebbar, Nada Kheira; Essassi, El Mokhtar
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	2
Pages of publication	228 - 232
a	5.5373 ± 0.0001 Å
b	24.0197 ± 0.0004 Å
c	11.7815 ± 0.0003 Å
α	90°
β	103.488 ± 0.002°
γ	90°
Cell volume	1523.77 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213225 (current)	2019-01-19	cif/ hkl/ Adding structures of 2242827 via cif-deposit CGI script.	2242827.cif 2242827.hkl