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Information card for entry 7151059
Preview
| Coordinates | 7151059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H24 O3 |
|---|---|
| Calculated formula | C16 H24 O3 |
| SMILES | O=C1[C@]2(C=CC[C@@]1(C[C@@H](C2)C(=O)OC(C)(C)C)C)C.O=C1[C@@]2(C=CC[C@]1(C[C@H](C2)C(=O)OC(C)(C)C)C)C |
| Title of publication | Stereochemical investigation on the construction of poly-functionalized bicyclo[3.3.1]nonenones by successive Michael reactions of 2-cyclohexenones. |
| Authors of publication | Takagi, Ryukichi; Miwa, Yukiko; Nerio, Takashi; Inoue, Yuta; Matsumura, Shuji; Ohkata, Katsuo |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 286 - 300 |
| a | 8.578 ± 0.0009 Å |
| b | 9.477 ± 0.0009 Å |
| c | 9.818 ± 0.001 Å |
| α | 88.558 ± 0.004° |
| β | 89.264 ± 0.004° |
| γ | 73.154 ± 0.004° |
| Cell volume | 763.64 ± 0.13 Å3 |
| Cell temperature | 273.2 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 significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.4316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.936 |
| Diffraction radiation wavelength | 0.7107 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. |
7151059.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151059.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151059.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' ) & |
7151059.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151059.cif |
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