Crystallography Open Database

Information card for entry 4117978

Preview

Coordinates	4117978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 F N2 O2
Calculated formula	C17 H19 F N2 O2
SMILES	Fc1cc2c(cc1)[C@](CC2)(O)[C@@H](c1ncccn1)CCOC
Title of publication	Enantioselective Copper-Catalyzed Reductive Coupling of Alkenylazaarenes with Ketones
Authors of publication	Aakarsh Saxena; Bonnie Choi; Hon Wai Lam
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8428 - 8431
a	6.5739 ± 0.0001 Å
b	13.1819 ± 0.0001 Å
c	18.6778 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1618.55 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0456
Goodness-of-fit parameter for all reflections included in the refinement	0.9967
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4117978.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117978.cif
75121	2013-03-07	cif/ Adding structures of 4117978 via cif-deposit CGI script.	4117978.cif