Information card for entry 7152691

Structure parameters

• Common name: carboline
• Chemical name: (3-benzyl-2-ethyl-7-methoxy-9H-pyrido[2,3-b]indole)
• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: c1(c(cc2c3ccc(cc3[nH]c2n1)OC)Cc1ccccc1)CC
• Title of publication: Baylis-Hillman acetates in organic synthesis: convenient one-pot synthesis of α-carboline framework - a concise synthesis of neocryptolepine.
• Authors of publication: Basavaiah, Deevi; Mallikarjuna Reddy, Daggula
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 44
• Pages of publication: 8774 - 8777
• a: 5.7251 ± 0.001 Å
• b: 12.062 ± 0.002 Å
• c: 12.371 ± 0.002 Å
• α: 82.492 ± 0.003°
• β: 80.563 ± 0.003°
• γ: 81.462 ± 0.003°
• Cell volume: 828.4 ± 0.2 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 25 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: 0.0793
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No