Crystallography Open Database

Information card for entry 7151063

Preview

Coordinates	7151063.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	t-Butyl [3-hydroxy-3-(p-tolyl)-1-phenylpropyl)carbamate
Formula	C21 H27 N O3
Calculated formula	C21 H27 N O3
SMILES	O[C@H](c1ccc(C)cc1)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.O[C@@H](c1ccc(C)cc1)C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
Title of publication	An enantioselective Brønsted acid catalyzed enamine Mannich reaction.
Authors of publication	Tillman, A. Louise; Dixon, Darren J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	4
Pages of publication	606 - 609
a	19.5903 ± 0.0005 Å
b	16.057 ± 0.0002 Å
c	6.075 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1910.96 ± 0.08 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
180296 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/10.	7151063.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151063.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151063.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151063.cif