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Information card for entry 8100836
Preview
| Coordinates | 8100836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 8-chloro-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one |
|---|---|
| Formula | C11 H7 Cl N2 O3 S |
| Calculated formula | C11 H7 Cl N2 O3 S |
| SMILES | Clc1cc2S(=O)(=O)n3c(C(=O)Nc2cc1)ccc3 |
| Title of publication | Crystal structure of 7-chloropyrrolo[1,2-b][1,2,5]benzothiadiazepin-10(11H)-one-5,5-dioxide, C~11~H~7~N~2~O~3~ClS |
| Authors of publication | Ettorre, Alessandro; Sivestri, Romano; Artico, Marino; Massa, Silvio; La Colla, Paolo |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2001 |
| Journal volume | 216 |
| Journal issue | 1 |
| Pages of publication | 57 - 58 |
| a | 7.066 ± 0.009 Å |
| b | 21.069 ± 0.005 Å |
| c | 7.663 ± 0.001 Å |
| α | 90° |
| β | 93.69 ± 0.01° |
| γ | 90° |
| Cell volume | 1138.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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