Crystallography Open Database

Information card for entry 7243231

Preview

Coordinates	7243231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 Cl2 N3
Calculated formula	C18 H27 Cl2 N3
SMILES	c12cc(c(cc1N=C(C(C)(C)N2)NC(C)(C)CC(C)(C)C)Cl)Cl
Title of publication	Catalyst-free synthesis of novel 1,5-benzodiazepines and 3,4-dihydroquinoxalines using isocyanide-based one-pot, three- and four-component reactions
Authors of publication	Mohlala, Reagan L.; Coyanis, E. Mabel; Fernandes, Manuel A.; Bode, Moira L.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	39
Pages of publication	24466 - 24473
a	8.1778 ± 0.0002 Å
b	10.86 ± 0.0003 Å
c	21.2146 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1884.09 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267582 (current)	2021-07-16	cif/ Adding structures of 7243229, 7243230, 7243231, 7243232 via cif-deposit CGI script.	7243231.cif