Information card for entry 2012973

Structure parameters

• Common name: 6-acetonyldihydroavicine
• Chemical name: 1-(5-methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j] phenanthridin-6-yl)acetone
• Formula: C23 H19 N O5
• Calculated formula: C23 H19 N O5
• SMILES: c12ccc3cc4OCOc4cc3c1N(C(c1cc3OCOc3cc21)CC(=O)C)C
• Title of publication: 6-Acetonyldihydroavicine
• Authors of publication: Morel, Ademir F.; Gonzaga, Wellington de A.; Burrow, Robert A.; Maichle-Mössmer, Cäcilia; Strähle, Johannes
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o606 - o607
• a: 8.2525 ± 0.0007 Å
• b: 8.2653 ± 0.0006 Å
• c: 13.9594 ± 0.0006 Å
• α: 94.191 ± 0.006°
• β: 93.879 ± 0.006°
• γ: 105.293 ± 0.006°
• Cell volume: 912.24 ± 0.11 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes