Crystallography Open Database

Information card for entry 4103144

Preview

Coordinates	4103144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Cl N O
Calculated formula	C17 H14 Cl N O
SMILES	Clc1ccc(C#C[C@H](NC(=O)c2ccccc2)C)cc1
Title of publication	Merging Nucleophilic and Hydrogen Bonding Catalysis: An Anion Binding Approach to the Kinetic Resolution of Propargylic Amines
Authors of publication	Eric G. Klauber; Chandra Kanta De; Tejas K. Shah; Daniel Seidel
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	13624 - 13626
a	4.9747 ± 0.0003 Å
b	9.0028 ± 0.0006 Å
c	16.3273 ± 0.0011 Å
α	90°
β	94.265 ± 0.001°
γ	90°
Cell volume	729.21 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.044
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178777 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31.	4103144.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103144.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103144.cif
26099	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103144 via cif-deposit CGI script.	4103144.cif