Crystallography Open Database

Information card for entry 8100078

Preview

Coordinates	8100078.cif

Structure parameters

Formula	C22 H20 Br N O3
Calculated formula	C22 H20 Br N O3
SMILES	Brc1ccc([C@@H](Nc2ccccc2)[C@](O)(C(=O)OC)c2ccccc2)cc1.Brc1ccc([C@H](Nc2ccccc2)[C@@](O)(C(=O)OC)c2ccccc2)cc1
Title of publication	Crystal structure of methyl-2-hydroxy-2-phenyl-3-(4-bromophenyl)-3- phenylamino-propanoate, C~22~H~20~BrNO~3~
Authors of publication	Malpezzi, Luciana
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	2
Pages of publication	197 - 198
a	17.643 ± 0.001 Å
b	5.935 ± 0.001 Å
c	18.782 ± 0.001 Å
α	90°
β	90.13 ± 0.01°
γ	90°
Cell volume	1966.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (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 8.	8100078.cif
106806	2014-03-17	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100078.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100078.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100078.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	8100078.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100078.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100078.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100078.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100078.cif