Crystallography Open Database

Information card for entry 7104448

Preview

Coordinates	7104448.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C32 H30 N2 O4 S
Calculated formula	C32 H30 N2 O4 S
SMILES	S(=O)(=O)(n1c2c(c3C[C@H]4C(=O)N5[C@@H](CO[C@H]5[C@@H]([C@@H]4C=Cc13)CC)c1ccccc1)cccc2)c1ccccc1
Title of publication	Enantioselective total synthesis of the indole alkaloid 16-episilicine.
Authors of publication	Amat, Mercedes; Checa, Begoña; Llor, Núria; Molins, Elies; Bosch, Joan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	34
Journal issue	20
Pages of publication	2935 - 2937
a	9.004 ± 0.005 Å
b	14.264 ± 0.003 Å
c	20.84 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2676.5 ± 1.8 Å³
Cell temperature	565 ± 2 K
Ambient diffraction temperature	565 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
202017 (current)	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.	7104448.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7104448.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.	7104448.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104448.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.	7104448.cif
828	2009-10-12	cod/cif/ Depositing structures from the Acta-Cryst-C-2009_09/, Acta-Cryst-E-2009_09/ and Chem-Comm-2009_01-38/ data.	7104448.cif