Crystallography Open Database

Information card for entry 2021632

2021631 << 2021632 >> 2021633

Preview

Coordinates	2021632.cif
Structure factors	2021632.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	8.8623 ± 0.0004 Å
b	14.4656 ± 0.0007 Å
c	14.2723 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1829.69 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	2021632.cif 2021632.hkl