Crystallography Open Database

Information card for entry 7214126

Preview

Coordinates	7214126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2
Calculated formula	C23 H20 N2
SMILES	N1=C(CC(=Nc2ccccc12)Cc1ccc(C)cc1)c1ccccc1
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	10.2819 ± 0.0009 Å
b	10.7707 ± 0.0009 Å
c	15.6284 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1730.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0568
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	7214126.cif
105583	2014-03-12	cif/ Adding structures of 7214126, 7214127 via cif-deposit CGI script.	7214126.cif