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Information card for entry 1514977
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| Coordinates | 1514977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ethyl 2(R)-[3(R)-(4'-methoxy-phenyl)-2(R),4(S)-dinitro-1(R)cyclohexyl] propanoate |
|---|---|
| Formula | C18 H24 N2 O7 |
| Calculated formula | C18 H24 N2 O7 |
| SMILES | O(c1ccc([C@@H]2[C@@H](N(=O)=O)CC[C@@H]([C@H]2N(=O)=O)[C@@H](C(=O)OCC)C)cc1)C |
| Title of publication | Organocatalytic enantioselective construction of nitrocyclohexanes containing multiple chiral centres via a cascade reaction |
| Authors of publication | Rajkumar, Sundaram; Shankland, Kenneth; Brown, Geoffrey D.; Cobb, Alexander J. A. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 584 |
| a | 5.5811 ± 0.0005 Å |
| b | 12.5943 ± 0.0015 Å |
| c | 26.723 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1878.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0992 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514977.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1514977.cif |
| 110832 | 2014-04-20 | cif/ Adding structures of 1514976, 1514977, 1514978, 1514979 via cif-deposit CGI script. |
1514977.cif |
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Users of the data should acknowledge the original authors of the
structural data.