Crystallography Open Database

Information card for entry 7103856

Preview

Coordinates	7103856.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	N-(2,5-dimethylphenyl)monothiosuccinimide
Formula	C12 H13 N O S
Calculated formula	C12 H13 N O S
SMILES	S=C1N(c2c(ccc(c2)C)C)C(=O)CC1
Title of publication	Diastereoselective Photocycloaddition of Axially Chiral Monothiosuccinimides to 1,1-Diphenylethylene
Authors of publication	Masami Sakamoto; Tsutomu Fujita; Takashi Mino; Tomoko Ohtake; Ayako Saitoh; Masaki Shigekura
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	10.847 ± 0.003 Å
b	6.58 ± 0.002 Å
c	8.505 ± 0.002 Å
α	90°
β	105.76 ± 0.02°
γ	90°
Cell volume	584.2 ± 0.3 Å³
Cell temperature	298 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.135
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections	1.188
Goodness-of-fit parameter for significantly intense reflections	0.989
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7103856.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7103856.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7103856.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7103856.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7103856.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103856.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' ) &	7103856.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.	7103856.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.	7103856.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103856.cif