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Information card for entry 7212980
Preview
| Coordinates | 7212980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-Ethyl 14-Methyl 3-Methyl-15-oxo-17-oxa-2,16-diazapentacyclo[12.2.1.0^1,12^. 0^5,16^.0^6,11^]heptadeca-6,8,10-triene-4,14-dicarboxylate |
|---|---|
| Formula | C20 H22 N2 O6 |
| Calculated formula | C20 H22 N2 O6 |
| SMILES | [C@@]123N[C@H](C)[C@@H]([C@H]4c5ccccc5[C@@H]1C[C@](C(=O)N24)(O3)C(=O)OC)C(=O)OCC.[C@]123N[C@@H](C)[C@H]([C@@H]4c5ccccc5[C@H]1C[C@@](C(=O)N24)(O3)C(=O)OC)C(=O)OCC |
| Title of publication | Synthesis and reactions of Biginelli-compounds. Part 14.1 A rhodium-induced cyclization‒cycloaddition sequence for the construction of conformationally rigid calcium channel modulators of the dihydropyrimidine type |
| Authors of publication | Jauk, Birgit; Belaj, Ferdinand; Kappe, C. Oliver |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 1999 |
| Journal issue | 3 |
| Pages of publication | 307 |
| a | 14.998 ± 0.003 Å |
| b | 9.397 ± 0.002 Å |
| c | 14.153 ± 0.004 Å |
| α | 90° |
| β | 111.847 ± 0.018° |
| γ | 90° |
| Cell volume | 1851.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0826 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180460 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/29. |
7212980.cif |
| 95097 | 2014-01-28 | cif/ Adding structures of 7212980 via cif-deposit CGI script. |
7212980.cif |
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