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Information card for entry 2105722
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| Coordinates | 2105722.cif |
|---|---|
| Structure factors | 2105722.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate |
|---|---|
| Formula | C13 H12 N2 O7 |
| Calculated formula | C13 H12 N2 O7 |
| SMILES | N(=O)(=O)c1ccc(cc1)C1=NO[C@H]([C@@H]1C(=O)OC)C(=O)OC.N(=O)(=O)c1ccc(cc1)C1=NO[C@@H]([C@H]1C(=O)OC)C(=O)OC |
| Title of publication | A top‒down approach to crystal engineering of a racemic Δ^2^-isoxazoline |
| Authors of publication | Lombardo, Giuseppe M.; Rescifina, Antonio; Chiacchio, Ugo; Bacchi, Alessia; Punzo, Francesco |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 172 - 180 |
| a | 7.2032 ± 0.0002 Å |
| b | 6.9183 ± 0.0003 Å |
| c | 27.515 ± 0.002 Å |
| α | 90° |
| β | 92.134 ± 0.004° |
| γ | 90° |
| Cell volume | 1370.23 ± 0.12 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 | 0.0425 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105722.cif 2105722.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105722.cif 2105722.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105722.cif 2105722.hkl |
| 104225 | 2014-03-10 | cif/ hkl/ Adding structures of 2105722 via cif-deposit CGI script. |
2105722.cif 2105722.hkl |
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Users of the data should acknowledge the original authors of the
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