Crystallography Open Database

Information card for entry 2010500

2010499 << 2010500 >> 2010501

Preview

Coordinates	2010500.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	cis-5-Methyl-4-phenyl-3-(4-toluenesulfonyl)-1,3-oxazin-2-one
Formula	C18 H19 N O4 S
Calculated formula	C18 H19 N O4 S
SMILES	S(=O)(=O)(N1C(=O)OC[C@@H]([C@@H]1c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)OC[C@H]([C@H]1c1ccccc1)C)c1ccc(cc1)C
Title of publication	cis-5-Methyl-4-phenyl-3-(4-toluenesulfonyl)-1,3-oxazin-2-one
Authors of publication	Campi, Eva M.; Fallon, Gary D.; Holmes, Andrea; Perlmutter, Patrick; Teo, Chin C.
Journal of publication	Acta Crystallographica, Section C: Crystal Structure Communications
Year of publication	1995
Journal volume	51
Journal issue	2
Pages of publication	279 - 280
a	18.688 ± 0.009 Å
b	11.428 ± 0.006 Å
c	15.797 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3374 ± 3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.106
Weighted residual factors for significantly intense reflections	0.058
Goodness-of-fit parameter for significantly intense reflections	0.772
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190653 (current)	2017-01-18	cif/2/01/05/ (antanas@echidna.ibt.lt) Merging entry 2010500 with the original data file.	2010500.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2010500.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2010500.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	2010500.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.	2010500.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2010500.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/'	2010500.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2010500.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.	2010500.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)	2010500.cif