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Information card for entry 2012566
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| Coordinates | 2012566.cif |
|---|---|
| Structure factors | 2012566.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile |
|---|---|
| Formula | C27 H29 N O2 |
| Calculated formula | C27 H29 N O2 |
| SMILES | C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C\C(=C/c2ccc(cc2)C#N)C1=O)C |
| Title of publication | 4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile |
| Authors of publication | Vasuki, G; Parthasarathi, V; Ramamurthi, K; Jindal, D. P; Dubey, S |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 3 |
| Pages of publication | o162 - o163 |
| a | 7.7638 ± 0.001 Å |
| b | 8.4584 ± 0.001 Å |
| c | 33.22 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2181.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 2 21 21 |
| Hall space group symbol | P 2bc 2 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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