Crystallography Open Database

Information card for entry 7109998

Preview

Coordinates	7109998.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C21 H22 Br N O5 S
Calculated formula	C21 H22 Br N O5 S
SMILES	Brc1ccc2O[C@@H]3C[C@@H](N(S(=O)(=O)c4ccc(cc4)C)[C@H]3CC(=O)OCC)c2c1.Brc1ccc2O[C@H]3C[C@H](N(S(=O)(=O)c4ccc(cc4)C)[C@@H]3CC(=O)OCC)c2c1
Title of publication	One step synthesis of benzoxazepine derivatives via a PPh3 catalyzed aza-MBH domino reaction between salicyl N-tosylimines and allenoates
Authors of publication	Hongxia Zhao; Xiangtai Meng; You Huang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10513
a	6.2128 ± 0.0012 Å
b	7.6144 ± 0.0015 Å
c	21.845 ± 0.004 Å
α	90.82 ± 0.03°
β	94.38 ± 0.03°
γ	103.62 ± 0.03°
Cell volume	1000.9 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	7109998.cif
180205	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 7/10/99.	7109998.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.	7109998.cif
89829	2013-11-13	cif/ Adding structures of 7109998 via cif-deposit CGI script.	7109998.cif