Crystallography Open Database

Information card for entry 7114625

Preview

Coordinates	7114625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O2
Calculated formula	C13 H15 N O2
SMILES	CC(=O)Nc1cccc2c1C(=C\C)\CCO2
Title of publication	Rhodium(III)-catalyzed intramolecular amidoarylation and hydroarylation of alkyne via C-H activation: switchable synthesis of 3,4-fused tricyclic indoles and chromans
Authors of publication	Xue Zhang; Yifei Li; Hui Shi; Lunan Zhang; Shanshan Zhang; Xianxiu Xu; Qun Liu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	7306
a	25.053 ± 0.002 Å
b	25.053 ± 0.002 Å
c	9.645 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	5242.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7114625.cif
180260	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/46.	7114625.cif
117916	2014-06-20	cif/ Adding structures of 7114625 via cif-deposit CGI script.	7114625.cif