Crystallography Open Database

Information card for entry 7243230

Preview

Coordinates	7243230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H29 N3
Calculated formula	C19 H29 N3
SMILES	c12cc(c(cc1N1C(CC(C\1=N\C(C)(C)C)(C)N2)(C)C)C)C
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	12.5443 ± 0.0004 Å
b	10.8032 ± 0.0003 Å
c	13.1304 ± 0.0004 Å
α	90°
β	90.6124 ± 0.0019°
γ	90°
Cell volume	1779.31 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	3
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	0.0617
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	7243230.cif