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Information card for entry 2011709
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| Coordinates | 2011709.cif |
|---|---|
| Structure factors | 2011709.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Acetyl-4-oxo-6,7-dihydro-12H-indolo[2,3-a]quinolizine monohytrate |
|---|---|
| Chemical name | 3-Acetyl-4-oxo-6,7-dihydro-12H-indolo[2,3-a]quinolizine monohydrate |
| Formula | C17 H16 N2 O3 |
| Calculated formula | C17 H16 N2 O3 |
| SMILES | c1cccc2c1c1c(c3ccc(c(=O)n3CC1)C(=O)C)[nH]2.O |
| Title of publication | Hydrogen bonding in two tetracyclic indole alkaloids |
| Authors of publication | Varma, Ashok K.; Nangia, Ashwini; Desiraju, Gautam R.; Giri, Venkatachalam S.; Jaisankar, Parasuraman |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 1 |
| Pages of publication | 97 - 99 |
| a | 7.307 ± 0.015 Å |
| b | 9.405 ± 0.002 Å |
| c | 10.989 ± 0.002 Å |
| α | 94.82 ± 0.03° |
| β | 108.84 ± 0.03° |
| γ | 90.96 ± 0.03° |
| Cell volume | 711.4 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1574 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections | 0.1668 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections | 1.031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.