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Information card for entry 2200239
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| Coordinates | 2200239.cif |
|---|---|
| Structure factors | 2200239.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-7,7-dimethyl-4-benzyl-5-oxo-4,5,6,8-tetrahydro-7H-chromene -3-carbornitrile |
|---|---|
| Formula | C18 H18 N2 O2 |
| Calculated formula | C18 H18 N2 O2 |
| SMILES | O1C(=C(C(c2ccccc2)C2=C1CC(CC2=O)(C)C)C#N)N |
| Title of publication | 2-Amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile |
| Authors of publication | Tu, Shu-Jiang; Deng, Xu; Fang, Ya-Yin; Guo, Ya-Mei; Du, Miao; Liu, Xiao-Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | o358 - o359 |
| a | 11.307 ± 0.001 Å |
| b | 9.475 ± 0.001 Å |
| c | 14.919 ± 0.002 Å |
| α | 90° |
| β | 99.34 ± 0.01° |
| γ | 90° |
| Cell volume | 1577.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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