Crystallography Open Database

Information card for entry 1502156

Preview

Coordinates	1502156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl N O
Calculated formula	C17 H16 Cl N O
SMILES	Clc1ccc(/C=C/[C@H](NC(=O)c2ccccc2)C)cc1
Title of publication	A dual-catalysis/anion-binding approach to the kinetic resolution of allylic amines.
Authors of publication	Klauber, Eric G.; Mittal, Nisha; Shah, Tejas K.; Seidel, Daniel
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2464 - 2467
a	5.0952 ± 0.0003 Å
b	9.0989 ± 0.0006 Å
c	15.5967 ± 0.001 Å
α	90°
β	94.019 ± 0.001°
γ	90°
Cell volume	721.3 ± 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	0.0374
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
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.	1502156.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502156.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502156.cif
35473	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502156 via cif-deposit CGI script.	1502156.cif