Crystallography Open Database

Information card for entry 7105664

Preview

Coordinates	7105664.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C12 H13 N O6 S
Calculated formula	C12 H13 N O6 S
Title of publication	A photoreactive crystalline quasiracemate.
Authors of publication	Grove, Rebecca C.; Malehorn, Steven H.; Breen, Meghan E.; Wheeler, Kraig A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	39
Pages of publication	7322 - 7324
a	7.1475 ± 0.0001 Å
b	8.1722 ± 0.0001 Å
c	11.5458 ± 0.0002 Å
α	91.92 ± 0.001°
β	93.863 ± 0.001°
γ	94.634 ± 0.001°
Cell volume	670.153 ± 0.017 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7105664.cif
180160	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/56.	7105664.cif
112465	2014-05-01	cif/ Updating files of 7105662, 7105663, 7105664, 7105665 Original log message: Adding full bibliography for 7105662--7105665.cif.	7105664.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7105664.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105664.cif
1742	2010-11-03	../uploads/cif-deposit/cod/cif Adding structures of 7105662, 7105663, 7105664, 7105665 via cif-deposit CGI script.	7105664.cif