Crystallography Open Database

Information card for entry 7109597

Preview

Coordinates	7109597.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S-ThiaDianin's Compound
Chemical name	S-4-p-hydroxyphenyl-2,2,4-trimethylthiachroman
Formula	C18 H20 O S
Calculated formula	C18 H20 O S
SMILES	S1C(C[C@](c2ccccc12)(c1ccc(O)cc1)C)(C)C
Title of publication	Engineering robust polar chiral clathrate crystals
Authors of publication	Christopher S. Frampton; Kamal A. Ketuly; A. Hamid A. Hadi; James H. Gall; David D. MacNicol
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7198
a	10.5486 ± 0.0001 Å
b	10.5395 ± 0.0001 Å
c	13.1045 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1456.92 ± 0.03 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
198233 (current)	2017-06-29	cif/7/ (antanas@echidna.ibt.lt) Removing the _space_group_id data item from entries 7205063, 7205064, 7205065, 7205066, 7205067, 7205068, 7109596, 7109597, 7109598, 7109599, 7109600 since it was used in an incorrect context.	7109597.cif
180199	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 7/10/95.	7109597.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.	7109597.cif
88066	2013-08-30	cif/ Adding structures of 7109596, 7109597, 7109598, 7109599, 7109600 via cif-deposit CGI script.	7109597.cif