Crystallography Open Database

Information card for entry 2021631

2021630 << 2021631 >> 2021632

Preview

Coordinates	2021631.cif
Structure factors	2021631.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>RS</i>)-(<i>E</i>)-4-[2-(4-Chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine
Formula	C21 H20 Cl N5
Calculated formula	C21 H20 Cl N5
SMILES	n1cnc(c2CC(c3ccccc3N(c12)C)C)N/N=C/c1ccc(Cl)cc1
Title of publication	Monoclinic and orthorhombic forms of (<i>RS</i>)-(<i>E</i>)-4-[2-(4-chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine: synthesis, concomitant polymorphism and supramolecular assembly mediated by C—H···N, C—H···π(arene) and C—Cl···π(arene) interactions
Authors of publication	Acosta Quintero, Lina M.; Palma, Alirio; Choquesillo-Lazarte, Duane; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	6
a	12.901 ± 0.0015 Å
b	20.055 ± 0.003 Å
c	8.7001 ± 0.0013 Å
α	90°
β	123.161 ± 0.007°
γ	90°
Cell volume	1884.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215300 (current)	2019-05-18	cif/ hkl/ Adding structures of 2021631, 2021632 via cif-deposit CGI script.	2021631.cif 2021631.hkl