Crystallography Open Database

Information card for entry 7102386

Preview

Coordinates	7102386.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	3-Aza-2-ethyl-5-methoxycarbonyl-9,10,11- trimethoxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
Chemical name	3-Aza-2-ethyl-5-methoxycarbonyl-9,10,11- trimethoxybicyclo[5.4.0]undeca-1(7),2,5,8,10- pentaene
Formula	C17 H21 N O5
Calculated formula	C17 H21 N O5
SMILES	c12c(c(c(cc1C=C(CN=C2CC)C(=O)OC)OC)OC)OC
Title of publication	A novel, tandem construction of C-N and C-C bonds: facile and one-pot transformation of the Baylis-Hillman adducts into 2-benzazepines.
Authors of publication	Basavaiah, Deevi; Satyanarayana, Tummanapalli
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	1
Pages of publication	32 - 33
a	10.669 ± 0.006 Å
b	13.041 ± 0.008 Å
c	12.062 ± 0.009 Å
α	90°
β	93.18 ± 0.05°
γ	90°
Cell volume	1675.6 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1198
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	0.854
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.	7102386.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.	7102386.cif
180125	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 7/10/23.	7102386.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.	7102386.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102386.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7102386.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7102386.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7102386.cif
603	2009-03-27	Adding files from the Chem-Comm-2004/ deposition.	7102386.cif