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Information card for entry 7116079
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| Coordinates | 7116079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1R,2S,3R,5S)-6-(4-chlorophenyl)-1-hydroxy-2-isopropyl-3-(4-nitrophenyl)-8-oxa-6-azabicyclo[3.2.1]octan-7-one |
|---|---|
| Formula | C21 H21 Cl N2 O5 |
| Calculated formula | C21 H21 Cl N2 O5 |
| SMILES | Clc1ccc(N2C(=O)[C@@]3(O[C@H]2C[C@@H](c2ccc(N(=O)=O)cc2)[C@@H]3C(C)C)O)cc1 |
| Title of publication | A temporary-bridge strategy for enantioselective organocatalyzed synthesis of aza-seven-membered rings |
| Authors of publication | Sebastien Goudedranche; David Pierrot; Thierry Constantieux; Damien Bonne; Jean Rodriguez |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 15605 |
| a | 7.85187 ± 0.00017 Å |
| b | 19.3756 ± 0.0004 Å |
| c | 26.7779 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4073.85 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204136 (current) | 2017-12-10 | cif/7/ Updating space group information in entries 7105786, 7106158, 7116079, 7118002, 7118629, 7118630, 7118631, 7119705, 7154994, 7155997, 7155653. |
7116079.cif |
| 194155 | 2017-03-10 | cif/7 Fixing some Z values and formulae. |
7116079.cif |
| 180274 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60. |
7116079.cif |
| 129002 | 2014-12-22 | cif/ Adding structures of 7116079 via cif-deposit CGI script. |
7116079.cif |
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