Crystallography Open Database

Information card for entry 1503188

Preview

Coordinates	1503188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 F N2 O
Calculated formula	C22 H19 F N2 O
SMILES	N1(NC(=O)C[C@@H]1c1ccccc1)[C@H](c1ccccc1)c1ccccc1F.N1(NC(=O)C[C@H]1c1ccccc1)[C@@H](c1ccccc1)c1ccccc1F
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	10.266 ± 0.003 Å
b	16.834 ± 0.007 Å
c	11.491 ± 0.006 Å
α	90°
β	114.101 ± 0.015°
γ	90°
Cell volume	1812.7 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1503188.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503188.cif
37073	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503188 via cif-deposit CGI script.	1503188.cif