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Information card for entry 7151939
Preview
| Coordinates | 7151939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 1-(1-(4-methoxybenzoyl)cyclopropanecarbonyl)cyclopropanecarboxylate |
|---|---|
| Formula | C17 H18 O5 |
| Calculated formula | C17 H18 O5 |
| SMILES | O(c1ccc(cc1)C(=O)C1(CC1)C(=O)C1(CC1)C(=O)OC)C |
| Title of publication | Synthesis and characterization of bis-cyclopropanated 1,3,5-tricarbonyl compounds. A combined synthetic, spectroscopic and theoretical study. |
| Authors of publication | Rahn, Thomas; Bendrath, Franziska; Hein, Martin; Baumann, Wolfgang; Jiao, Haijun; Börner, Armin; Villinger, Alexander; Langer, Peter |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 14 |
| Pages of publication | 5172 - 5184 |
| a | 9.4464 ± 0.0003 Å |
| b | 8.3079 ± 0.0003 Å |
| c | 19.3443 ± 0.0007 Å |
| α | 90° |
| β | 94.272 ± 0.002° |
| γ | 90° |
| Cell volume | 1513.92 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151939.cif |
| 180305 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19. |
7151939.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151939.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151939.cif |
| 23747 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151938, 7151939 via cif-deposit CGI script. |
7151939.cif |
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