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Information card for entry 7108575
Preview
Coordinates | 7108575.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H32 O4 |
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Calculated formula | C22 H32 O4 |
SMILES | O[C@@H]1[C@H]2C(=O)CC[C@H](OCc3ccc(OC)cc3)[C@]2(CC[C@H]1C(C)C)C.O[C@H]1[C@@H]2C(=O)CC[C@@H](OCc3ccc(OC)cc3)[C@@]2(CC[C@@H]1C(C)C)C |
Title of publication | An expedient approach to the total synthesis of (+)-5-epi-eudesm-4(15)-ene-1beta,6beta-diol |
Authors of publication | Gowrisankar Parthasarathy; Celine Besnard; E. Peter Kundig |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 11241 |
a | 10.9928 ± 0.0004 Å |
b | 12.8258 ± 0.0005 Å |
c | 15.6915 ± 0.0006 Å |
α | 111.977 ± 0.004° |
β | 93.29 ± 0.003° |
γ | 95.85 ± 0.003° |
Cell volume | 2029.95 ± 0.15 Å3 |
Cell temperature | 180 ± 0.14 K |
Ambient diffraction temperature | 180 ± 0.14 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0537 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.1102 |
Weighted residual factors for all reflections included in the refinement | 0.1206 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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180189 (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 7/10/85. |
7108575.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. |
7108575.cif |
68338 | 2012-10-25 | cif/ Adding structures of 7108575 via cif-deposit CGI script. |
7108575.cif |
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