Crystallography Open Database

Information card for entry 1503187

Preview

Coordinates	1503187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Cl N2 O
Calculated formula	C16 H15 Cl N2 O
SMILES	Clc1cc([C@H](N2NC(=O)CC2)c2ccccc2)ccc1
Title of publication	Rhodium-catalyzed asymmetric arylation of azomethine imines.
Authors of publication	Shintani, Ryo; Soh, Ying-Teck; Hayashi, Tamio
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	18
Pages of publication	4106 - 4109
a	9.71 ± 0.003 Å
b	16.275 ± 0.005 Å
c	17.801 ± 0.005 Å
α	90°
β	92.955 ± 0.01°
γ	90°
Cell volume	2809.4 ± 1.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0954
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1729
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 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.	1503187.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503187.cif
37072	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503187 via cif-deposit CGI script.	1503187.cif