Crystallography Open Database

Information card for entry 7109306

Preview

Coordinates	7109306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N O2
Calculated formula	C22 H17 N O2
SMILES	c1(ccccc1)N1C(=O)[C@H](c2ccccc2)[C@H](C1=O)c1ccccc1.c1(ccccc1)N1C(=O)[C@@H](c2ccccc2)[C@@H](C1=O)c1ccccc1
Title of publication	Asymmetric transformation by dynamic crystallization of achiral succinimides
Authors of publication	Shoko Hachiya; Yoshio Kasashima; Fumitoshi Yagishita; Takashi Mino; Hyuma Masuc; Masami Sakamoto
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4776
a	17.1516 ± 0.0003 Å
b	11.589 ± 0.0002 Å
c	8.4053 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1670.72 ± 0.06 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
180197 (current)	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 7/10/93.	7109306.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.	7109306.cif
85309	2013-05-06	cif/ Adding structures of 7109303, 7109304, 7109305, 7109306, 7109307 via cif-deposit CGI script.	7109306.cif