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Information card for entry 2240486
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| Coordinates | 2240486.cif |
|---|---|
| Structure factors | 2240486.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5'<i>S</i>,8'<i>S</i>)-3-(2,5-Dimethylphenyl)-8-methoxy-3-nitro-1-azaspiro[4.5]decane-2,4-dione |
|---|---|
| Formula | C18 H22 N2 O5 |
| Calculated formula | C18 H22 N2 O5 |
| SMILES | O=N(=O)C1(c2c(ccc(c2)C)C)C(=O)C2(NC1=O)CCC(OC)CC2 |
| Title of publication | Crystal structure of (5'<i>S</i>,8'<i>S</i>)-3-(2,5-dimethylphenyl)-8-methoxy-3-nitro-1-azaspiro[4.5]decane-2,4-dione |
| Authors of publication | Hu, Gao-Bo; Jiang, Da-Wei; Li, Jiang-Yan; Rao, Yan; Jiang, Li-Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o238 - o239 |
| a | 9.5707 ± 0.0009 Å |
| b | 8.4181 ± 0.0007 Å |
| c | 22.872 ± 0.0019 Å |
| α | 90° |
| β | 100.703 ± 0.008° |
| γ | 90° |
| Cell volume | 1810.7 ± 0.3 Å3 |
| Cell temperature | 170.1 K |
| Ambient diffraction temperature | 170.1 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 | 0.0662 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240486.cif 2240486.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240486.cif 2240486.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240486.cif 2240486.hkl |
| 134007 | 2015-03-18 | cif/ hkl/ Adding structures of 2240486 via cif-deposit CGI script. |
2240486.cif 2240486.hkl |
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Users of the data should acknowledge the original authors of the
structural data.