Crystallography Open Database

Information card for entry 1514526

Preview

Coordinates	1514526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Cl3 N2 O3
Calculated formula	C17 H17 Cl3 N2 O3
SMILES	ClC(Cl)Cl.N#Cc1ccc2c(c1)C(=CCNC2=O)C(=O)OC(C)(C)C
Title of publication	Rh(iii)-catalyzed C‒H activation/[4 + 3] cycloaddition of benzamides and vinylcarbenoids: facile synthesis of azepinones
Authors of publication	Cui, Sunliang; Zhang, Yan; Wang, Dahai; Wu, Qifan
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3912
a	9.7614 ± 0.001 Å
b	10.2988 ± 0.001 Å
c	10.4722 ± 0.0011 Å
α	80.745 ± 0.008°
β	71.023 ± 0.009°
γ	89.009 ± 0.008°
Cell volume	981.91 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1546
Residual factor for significantly intense reflections	0.1187
Weighted residual factors for significantly intense reflections	0.3593
Weighted residual factors for all reflections included in the refinement	0.4023
Goodness-of-fit parameter for all reflections included in the refinement	1.494
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514526.cif
110172	2014-04-18	cif/ Adding structures of 1514526 via cif-deposit CGI script.	1514526.cif