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Information card for entry 2100236
Preview
| Coordinates | 2100236.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Oxo-1-phenyl-1,2,3,6-tetrahydro[1,4]diazepino[6,5-b]indole- 4-oxide |
|---|---|
| Formula | C17 H13 N3 O2 |
| Calculated formula | C17 H13 N3 O2 |
| SMILES | c12ccccc1[nH]c1c2N(C(=O)CN(=C1)=O)c1ccccc1 |
| Title of publication | Structural characterization of [1,4]diazepino[6,5-<i>b</i>]indoles by powder diffraction |
| Authors of publication | Ryabova, Svetlana Yu.; Rastorgueva, Nina A.; Sonneveld, Eduard J.; Peschar, Rene; Schenk, Henk; Tafeenko, Viktor A.; Aslanov, Leonid A.; Chernyshev, Vladimir V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 2 |
| Pages of publication | 192 - 199 |
| a | 23.97 ± 0.02 Å |
| b | 10.609 ± 0.008 Å |
| c | 5.457 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1387.7 ± 1.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Goodness-of-fit parameter for all reflections | 2.946 |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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