Crystallography Open Database

Information card for entry 7107856

Preview

Coordinates	7107856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl N O5
Calculated formula	C18 H22 Cl N O5
SMILES	Clc1ccc(C(=O)N2C(=O)O[C@H](C3(OCC(CO3)(C)C)C)[C@H]2C)cc1
Title of publication	Formal asymmetric enone aminohydroxylation: organocatalytic one-pot synthesis of 4,5-disubstituted oxazolidinones
Authors of publication	Cruz, David Cruz; Sánchez-Murcia, Pedro A; Jørgensen, Karl Anker
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2012
Journal volume	48
Journal issue	49
Pages of publication	6112 - 6114
a	10.1884 ± 0.0003 Å
b	8.84867 ± 0.00018 Å
c	10.8335 ± 0.0004 Å
α	90°
β	112.663 ± 0.004°
γ	90°
Cell volume	901.27 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0269
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	0.703
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
210861 (current)	2018-09-12	cif/7/ Updating bibliography in entries 7107856, 7112549. Marking entry 7112549 as a duplicate of entry 7107856.	7107856.cif
180182	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 7/10/78.	7107856.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.	7107856.cif
58174	2012-05-25	cif/ Adding structures of 7107856 via cif-deposit CGI script.	7107856.cif