Crystallography Open Database

Information card for entry 7214127

Preview

Coordinates	7214127.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-3-[(2-amino-4,5-dimethylphenyl)amino]-4- (4-tert-butylphenyl)-1-(4-chlorophenyl)but-2-en-1-one
Formula	C28 H31 Cl N2 O
Calculated formula	C28 H31 Cl N2 O
SMILES	Clc1ccc(C(=O)/C=C(\Nc2c(N)cc(c(c2)C)C)Cc2ccc(cc2)C(C)(C)C)cc1
Title of publication	Catalyst-free chemo-/regio-/stereo-selective amination of alk-3-ynones. Synthesis of 1,5-benzodiazepines and 3-amino-2-alkenones
Authors of publication	Solan, Agnes; Nişanci, Bilal; Belcher, Miranda; Young, Jonathon; Schäfer, Christian; Wheeler, Kraig A.; Török, Béla; Dembinski, Roman
Journal of publication	Green Chemistry
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1120
a	5.7713 ± 0.0009 Å
b	16.573 ± 0.002 Å
c	25.145 ± 0.004 Å
α	90°
β	92.354 ± 0.008°
γ	90°
Cell volume	2403 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0753
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180472 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41.	7214127.cif
105583	2014-03-12	cif/ Adding structures of 7214126, 7214127 via cif-deposit CGI script.	7214127.cif