Crystallography Open Database

Information card for entry 1515499

Preview

Coordinates	1515499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 Br N O2
Calculated formula	C25 H18 Br N O2
SMILES	Brc1ccc(C(=O)OC(c2cncc(c3ccccc3)c2)c2ccccc2)cc1
Title of publication	Ir-catalyzed highly selective addition of pyridyl C‒H bonds to aldehydes promoted by triethylsilane
Authors of publication	Li, Bi-Jie; Shi, Zhang-Jie
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	3
Pages of publication	488
a	6.1156 ± 0.0012 Å
b	21.353 ± 0.004 Å
c	15.092 ± 0.003 Å
α	90°
β	95.378 ± 0.003°
γ	90°
Cell volume	1962.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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.	1515499.cif
111839	2014-04-28	cif/ Adding structures of 1515499 via cif-deposit CGI script.	1515499.cif