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Information card for entry 2012266
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| Coordinates | 2012266.cif |
|---|---|
| Structure factors | 2012266.hkl |
| Original IUCr paper | HTML |
| Common name | Ortho dimethoxybenzo-phenyldiazotropone |
|---|---|
| Chemical name | 4,5-Dihydro-7,8-dimethoxy-1-phenyl-3H-2,3-benzodiazepin-4-one |
| Formula | C17 H16 N2 O3 |
| Calculated formula | C17 H16 N2 O3 |
| SMILES | C1(=O)NN=C(c2c(C1)cc(c(c2)OC)OC)c1ccccc1 |
| Title of publication | 4,5-Dihydro-7,8-dimethoxy-1-phenyl-3<i>H</i>-2,3-benzodiazepin-4-one |
| Authors of publication | Bruno, Giuseppe; Nicoló, Francesco; Rotondo, Archimede; Gitto, Rosaria; Zappalá, Maria |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 10 |
| Pages of publication | 1225 - 1227 |
| a | 8.207 ± 0.002 Å |
| b | 10.312 ± 0.002 Å |
| c | 17.236 ± 0.002 Å |
| α | 90° |
| β | 95.6 ± 0.01° |
| γ | 90° |
| Cell volume | 1451.7 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.839 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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