Crystallography Open Database

Information card for entry 4103932

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Structure parameters

Formula	C20 H21 Br N O4
Calculated formula	C20 H21 Br N O4
SMILES	Brc1ccc(NC(=O)OC[C@@H]2c3c(OC)cc(OC)cc3CCC2)cc1
Title of publication	Enantioselective Intramolecular Friedel-Crafts-Type α-Arylation of Aldehydes
Authors of publication	K. C. Nicolaou; Rüdiger Reingruber; David Sarlah; Stefan Bräse
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2086 - 2087
a	5.0792 ± 0.001 Å
b	15.951 ± 0.003 Å
c	24.316 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1970 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1216
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2168
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4103932.cif
178785	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 4/10/39.	4103932.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103932.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103932.cif
28409	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103932 via cif-deposit CGI script.	4103932.cif