Information card for entry 2011709

Structure parameters

• 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 ų
• 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