Crystallography Open Database

Information card for entry 7227087

Preview

Coordinates	7227087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl N O
Calculated formula	C18 H18 Cl N O
SMILES	Clc1ccc(N/C(=C\C(=O)CC)Cc2ccccc2)cc1
Title of publication	Regioselective “hydroamination” of alk-3-ynones with non-symmetrical o-phenylenediamines. Synthesis of diversely substituted 3H-1,5-benzodiazepines via (Z)-3-amino-2-alkenones
Authors of publication	Young, Jonathon; Schäfer, Christian; Solan, Agnes; Baldrica, Anthony; Belcher, Miranda; Nişanci, Bilal; Wheeler, Kraig A.; R. Trivedi, Evan; Török, Béla; Dembinski, Roman
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	108
Pages of publication	107081
a	5.8282 ± 0.0002 Å
b	10.3586 ± 0.0003 Å
c	13.2061 ± 0.0004 Å
α	77.465 ± 0.002°
β	86.009 ± 0.002°
γ	76.595 ± 0.001°
Cell volume	756.91 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
188397 (current)	2016-11-11	cif/ Adding structures of 7227086, 7227087, 7227088, 7227089, 7227090 via cif-deposit CGI script.	7227087.cif