Crystallography Open Database

Information card for entry 1518482

Preview

Coordinates	1518482.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	20120034
Formula	C24 H20 N2 O
Calculated formula	C24 H20 N2 O
SMILES	O=C(n1c(c(c2ccccc2)c2c1cccc2)c1ccccc1)/C=C(\N)C
Title of publication	Rh(III)-Catalyzed Redox-Neutral C-H Activation of Pyrazolones: An Economical Approach for the Synthesis of N-Substituted Indoles.
Authors of publication	Fan, Zhoulong; Song, Shanshan; Li, Wei; Geng, Kaijun; Xu, Youjun; Miao, Ze-Hong; Zhang, Ao
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	310 - 313
a	8.8127 ± 0.001 Å
b	13.2298 ± 0.0012 Å
c	32.5 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3789.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1518482.cif
130816	2015-02-04	cif/ Updating files of 1518482 Original log message: Adding full bibliography for 1518482.cif.	1518482.cif
129261	2014-12-30	cif/ Adding structures of 1518482 via cif-deposit CGI script.	1518482.cif