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Information card for entry 2240108
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| Coordinates | 2240108.cif |
|---|---|
| Structure factors | 2240108.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Amino-5,5-dimethyl-2-[(<i>E</i>)-2-nitroethenyl]cyclohex-2-en-1-one |
|---|---|
| Formula | C10 H14 N2 O3 |
| Calculated formula | C10 H14 N2 O3 |
| SMILES | O=C1CC(CC(=C1/C=C/N(=O)=O)N)(C)C |
| Title of publication | Crystal structure of 3-amino-5,5-dimethyl-2-[(<i>E</i>)-2-nitroethenyl]cyclohex-2-en-1-one |
| Authors of publication | Vigante, Brigita; Stepanovs, Dmitrijs; Pelss, Andrejs; Mishnev, Anatoly |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 379 - 381 |
| a | 11.3545 ± 0.0003 Å |
| b | 18.1097 ± 0.0005 Å |
| c | 10.4689 ± 0.0003 Å |
| α | 90° |
| β | 100.119 ± 0.002° |
| γ | 90° |
| Cell volume | 2119.2 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1537 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240108.cif 2240108.hkl |
| 181321 | 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 2/24/01. |
2240108.cif 2240108.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. |
2240108.cif 2240108.hkl |
| 125890 | 2014-10-26 | cif/ hkl/ Adding structures of 2240108 via cif-deposit CGI script. |
2240108.cif 2240108.hkl |
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