Information card for entry 2228684

Structure parameters

• Common name: 1-(2-Bromobenzoyl)-6,7-(methylenedioxy)isoquinoline
• Chemical name: (2-Bromophenyl)(2<i>H</i>-naphtho[2,3-<i>d</i>][1,3]dioxol-5-yl)methanone
• Formula: C17 H10 Br N O3
• Calculated formula: C17 H10 Br N O3
• SMILES: Brc1c(C(=O)c2nccc3c2cc2OCOc2c3)cccc1
• Title of publication: 1-(2-Bromobenzoyl)-6,7-(methylenedioxy)isoquinoline
• Authors of publication: Achiwawanich, Supakit; Khunnawutmanotham, Nisachon; Techasakul, Supanna; Chaichit, Narongsuk; Siripaisarnpipat, Sutatip
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o112
• a: 7.6152 ± 0.0006 Å
• b: 7.813 ± 0.0006 Å
• c: 12.0454 ± 0.0009 Å
• α: 98.339 ± 0.002°
• β: 94.982 ± 0.001°
• γ: 100.264 ± 0.002°
• Cell volume: 693.06 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes