Crystallography Open Database

Information card for entry 4119203

4119202 << 4119203 >> 4119204

Preview

Coordinates	4119203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 Br N O3
Calculated formula	C15 H20 Br N O3
SMILES	Brc1cc([C@H](CCO)C=C(C)C)c(cc1)C(=O)NOC
Title of publication	A Tunable Class of Chiral Cp Ligands for Enantioselective Rhodium(III)-Catalyzed C-H Allylations of Benzamides
Authors of publication	Baihua Ye; Nicolai Cramer
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	636 - 639
a	8.0078 ± 0.0005 Å
b	7.1876 ± 0.0004 Å
c	13.4198 ± 0.0008 Å
α	90°
β	90.271 ± 0.005°
γ	90°
Cell volume	772.39 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0634
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1694
Weighted residual factors for all reflections included in the refinement	0.1713
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178963 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92.	4119203.cif
103274	2014-02-27	cif/ Adding structures of 4119203 via cif-deposit CGI script.	4119203.cif