Crystallography Open Database

Information card for entry 4103143

Preview

Coordinates	4103143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 F12 N3 O2 S
Calculated formula	C26 H23 F12 N3 O2 S
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	17.6713 ± 0.0007 Å
b	23.1701 ± 0.0009 Å
c	28.4113 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	11632.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1346
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1667
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4103143.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103143.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103143.cif
26098	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103143 via cif-deposit CGI script.	4103143.cif