Crystallography Open Database

Information card for entry 7106817

Preview

Coordinates	7106817.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	trans-6,9b-dimethyl-2,3,4a,9b-tetrahydro-1H-dibenzothiophene- 4-one
Chemical name	trans-6,9b-dimethyl-2,3,4a,9b-tetrahydro-1H-dibenzothiophene-4-one
Formula	C14 H16 O S
Calculated formula	C14 H16 O S
SMILES	c12c(cccc1[C@@]1(CCCC(=O)[C@H]1S2)C)C.c12c(cccc1[C@]1(CCCC(=O)[C@@H]1S2)C)C
Title of publication	Controlling stereoselectivity of solid-state photoreactions by co-crystal formation
Authors of publication	Ryo Sekiya; Reiko Kuroda
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	10097
a	6.9911 ± 0.0002 Å
b	17.8652 ± 0.0004 Å
c	9.4401 ± 0.0002 Å
α	90°
β	96.02 ± 0.001°
γ	90°
Cell volume	1172.54 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation probe	x-ray
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
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.	7106817.cif
180172	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 7/10/68.	7106817.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.	7106817.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106817.cif
24570	2011-09-02	../uploads/cif-deposit/cod/cif Adding structures of 7106814, 7106815, 7106816, 7106817, 7106818, 7106819, 7106820, 7106821 via cif-deposit CGI script.	7106817.cif