Crystallography Open Database

Information card for entry 2010412

2010411 << 2010412 >> 2010413

Preview

Coordinates	2010412.cif
External links	ChemSpider

Structure parameters

Formula	C16 H17 N O3 S
Calculated formula	C16 H17 N O3 S
SMILES	S(=O)(c1ccc(cc1)C)C1=C[C@H]([C@@H]2[C@H](C1)C(=O)NC2=O)C
Title of publication	The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide: (1S,2R,3S,R~s~)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
Authors of publication	P. Gosselin; E. Bonfand; C. Maignan; R. Retoux
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Pages of publication	94 - 96
a	8.5143 ± 0.0007 Å
b	11.8171 ± 0.0006 Å
c	14.752 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1484.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1108
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2010412.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2010412.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2010412.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.	2010412.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	2010412.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/'	2010412.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2010412.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.	2010412.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)	2010412.cif