Crystallography Open Database

Information card for entry 4022790

Preview

Coordinates	4022790.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	beta-aminosulfide
Formula	C19 H24 Cl N O2 S2
Calculated formula	C19 H24 Cl N O2 S2
SMILES	S(=O)(=O)(c1ccc(cc1)C)N[C@@H]([C@@H](Sc1ccc(Cl)cc1)CC)CC.S(=O)(=O)(c1ccc(cc1)C)N[C@H]([C@H](Sc1ccc(Cl)cc1)CC)CC
Title of publication	Regio- and Stereospecific Synthesis of β-Sulfonamidodisulfides and β-Sulfonamidosulfides from Aziridines using Tetrathiomolybdate as a Sulfur Transfer Reagent
Authors of publication	Devarajulu Sureshkumar; Thanikachalam Gunasundari; Venkataraman Ganesh; Srinivasan Chandrasekaran
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2106 - 2117
a	7.7176 ± 0.0016 Å
b	10.25 ± 0.002 Å
c	13.69 ± 0.003 Å
α	97.226 ± 0.004°
β	101.746 ± 0.004°
γ	93.587 ± 0.004°
Cell volume	1047.5 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4022790.cif
178406	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/27.	4022790.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022790.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022790.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' ) &	4022790.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4022790.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.	4022790.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022790.cif