Crystallography Open Database

Information card for entry 7112067

7112066 << 7112067 >> 7112068

Preview

Coordinates	7112067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 Cl N2 O
Calculated formula	C23 H19 Cl N2 O
SMILES	Clc1ccc([C@@H](Cc2oc(nn2)c2ccccc2)c2ccc(cc2)C)cc1
Title of publication	A second-generation ligand for the enantioselective rhodium-catalyzed addition of arylboronic acids to alkenylazaarenes
Authors of publication	Iain D. Roy; Alan R. Burns; Graham Pattison; Boris Michel; Alexandra J. Parker; Hon Wai Lam
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2865
a	10.8341 ± 0.0004 Å
b	5.9521 ± 0.0002 Å
c	28.9285 ± 0.001 Å
α	90°
β	95.44 ± 0.003°
γ	90°
Cell volume	1857.07 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112067.cif
180234	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 7/11/20.	7112067.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112067.cif
103767	2014-03-07	cif/ Adding structures of 7112066, 7112067 via cif-deposit CGI script.	7112067.cif