Crystallography Open Database

Information card for entry 7105251

Preview

Coordinates	7105251.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C24 H21 Cl2 N O6
Calculated formula	C24 H21 Cl2 N O6
SMILES	Clc1c([C@H]2NC([C@@H]3[C@H]2C(=O)c2c(cccc2)C3=O)(C(=O)OCC)C(=O)OCC)cccc1Cl
Title of publication	Asymmetric organocatalytic formal double-arylation of azomethines for the synthesis of highly enantiomerically enriched isoindolines
Authors of publication	Wang, Chao; Chen, Xiao-Hua; Zhou, Shi-Ming; Gong, Liu-Zhu
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2010
Journal volume	46
Journal issue	8
Pages of publication	1275 - 1277
a	8.314 ± 0.005 Å
b	22.63 ± 0.005 Å
c	12.582 ± 0.005 Å
α	90 ± 0.005°
β	94.055 ± 0.005°
γ	90 ± 0.005°
Cell volume	2361.3 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0594
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.54184 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.	7105251.cif
210722	2018-09-10	cif/7/ Updating bibliography in entries 7105251-7105252, 7111563-7111564. Marking entries 7111563-7111564 as duplicates of entries 7105251-7105252.	7105251.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.	7105251.cif
180156	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 7/10/52.	7105251.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.	7105251.cif
76865	2013-03-21	smi/7 Adding SMILES for miscelaneous compounds	7105251.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105251.cif
1006	2010-02-21	cif/7/ Adding data extracted in Chem-Comm-2010_6-8/ processing directory.	7105251.cif