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Information card for entry 2000155
Preview
| Coordinates | 2000155.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (11aS)-1,2,3,10,11,11a-Hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione dihydrate |
|---|---|
| Formula | C12 H16 N2 O4 |
| Calculated formula | C12 H16 N2 O4 |
| Title of publication | Structures of two DNA minor-groove binders, based on pyrrolo[2,1-<i>c</i>][1,4]benzodiazepines |
| Authors of publication | Neidle, S.; Webster, G. D.; Jones, G. B.; Thurston, D. E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1991 |
| Journal volume | 47 |
| Journal issue | 12 |
| Pages of publication | 2678 - 2680 |
| a | 8.717 ± 0.002 Å |
| b | 6.927 ± 0.001 Å |
| c | 10.95 ± 0.002 Å |
| α | 90° |
| β | 113.01 ± 0.02° |
| γ | 90° |
| Cell volume | 608.6 ± 0.2 Å3 |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | Cu |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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