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Information card for entry 7150813
Preview
| Coordinates | 7150813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 'N-((1S, 3S)-2,2-dichloro-1,3-dimethylcyclopropanecarbonyl)- (1S)-1-phenylethylam |
|---|---|
| Formula | C14 H17 Cl2 N O |
| Calculated formula | C14 H17 Cl2 N O |
| SMILES | ClC1(Cl)[C@H]([C@@]1(C)C(=O)N[C@@H](C)c1ccccc1)C |
| Title of publication | Practical, general, and systematic method for optical resolution of gem-dihalo- and monohalocyclopropanecarboxylic acids utilizing chiral 1,1′-binaphtholmonomethyl ethers: Application to the synthesis of three chiral pesticides |
| Authors of publication | Yasukochi, Hiroaki; Atago, Takayuki; Tanaka, Akihiro; Nakatsuji, Hidefumi; Yoshida, Eri; Kakehi, Akikazu; Nishii, Yoshinori; Tanabe, Yoo |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 540 - 547 |
| a | 9.82 ± 0.03 Å |
| b | 9.82 ± 0.03 Å |
| c | 16.09 ± 0.03 Å |
| α | 90° |
| β | 101.08 ± 0.16° |
| γ | 90° |
| Cell volume | 1523 ± 7 Å3 |
| Cell temperature | 296.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.2149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7150813.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150813.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150813.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7150813.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150813.cif |
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