Crystallography Open Database

Information card for entry 7104905

Preview

Coordinates	7104905.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C26 H27 N3 O2
Calculated formula	C26 H27 N3 O2
SMILES	c12[C@@H]3C[C@H]([C@H]([C@H](Cc1c1ccccc1n2C)N3Cc1ccccc1)C#N)CC(=O)OC
Title of publication	Total synthesis of (‒)-raumacline
Authors of publication	Bailey, Patrick D.; Clingan, Paul D.; Mills, Timothy J.; Price, Richard A.; Pritchard, Robin G.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	22
Pages of publication	2800 - 2801
a	10.305 ± 0.0004 Å
b	7.273 ± 0.0003 Å
c	14.253 ± 0.0008 Å
α	90°
β	90.388 ± 0.002°
γ	90°
Cell volume	1068.21 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7104905.cif
210715	2018-09-10	cif/7/ Updating bibliography in entries 7104905, 7113468. Marking entry 7113468 as a duplicate of entry 7104905.	7104905.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.	7104905.cif
180153	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 7/10/49.	7104905.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.	7104905.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104905.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.	7104905.cif
841	2009-11-13	cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition.	7104905.cif