Crystallography Open Database

Information card for entry 7104213

Preview

Coordinates	7104213.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1S)-2-((2S)-3-Allyl-2-butyl-2,3-dihydro-1,3-benzoxazol-2- yl) -1-cyclohexyl-2,2-difluoroethan-1-ol
Chemical name	(1S)-2-[(2S)-3-Allyl-2-butyl-2,3-dihydro-1,3-benzoxazol-2-yl] -1-cyclohexyl-2,2-difluoroethan-1-ol
Formula	C22 H31 F2 N O2
Calculated formula	C22 H31 F2 N O2
SMILES	O[C@@H](C1CCCCC1)C(F)(F)[C@@]1(Oc2ccccc2N1CC=C)CCCC.O[C@H](C1CCCCC1)C(F)(F)[C@]1(Oc2ccccc2N1CC=C)CCCC
Title of publication	Novel defluorinative alkylation of trifluoroacetaldehyde N,O-acetal derivatives and its application to multi-component reaction.
Authors of publication	Yanai, Hikaru; Taguchi, Takeo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	34
Journal issue	9
Pages of publication	1034 - 1036
a	12.9702 ± 0.0011 Å
b	13.2002 ± 0.0011 Å
c	13.844 ± 0.0012 Å
α	76.353 ± 0.001°
β	68.134 ± 0.001°
γ	67.333 ± 0.001°
Cell volume	2017.9 ± 0.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7104213.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.	7104213.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104213.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.	7104213.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.	7104213.cif