Crystallography Open Database

Information card for entry 7107604

Preview

Coordinates	7107604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.75 H47.5 O8
Calculated formula	C41.75 H47.5 O8
SMILES	O.O1[C@@]2(C3=C(O[C@@H]2Oc2c1c1C[C@@]45O[C@H](c1cc2C(C)C)C[C@H]5C(CCC4)(C)C)c1c(c2cccc(C)c2cc1)[C@@](O)(C3=O)CC(=O)C)C.OC
Title of publication	Przewalskone: a cytotoxic adduct of a danshenol type terpenoid and an icetexane diterpenoid via hetero-Diels-Alder reaction from Salvia przewalskii
Authors of publication	Gang Xu; Xing-Wei Yang; Chun-Yan Wu; Xiao-Nian Li; Jia Su; Xu Deng; Yan Li; Hong-Bo Qin; Li-Xin Yang; Qin-Shi Zhao
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	4438
a	23.5849 ± 0.0006 Å
b	11.4526 ± 0.0003 Å
c	26.7997 ± 0.0008 Å
α	90°
β	93.476 ± 0.002°
γ	90°
Cell volume	7225.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.2367
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180180 (current)	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 7/10/76.	7107604.cif
125477	2014-10-16	cif/7 Fixing some Z values and formulae.	7107604.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.	7107604.cif
52484	2012-04-12	../uploads/cif-deposit/cod/cif Adding structures of 7107604 via cif-deposit CGI script.	7107604.cif