Information card for entry 4023978

Structure parameters

• Formula: C18 H22 N2 O2
• Calculated formula: C18 H22 N2 O2
• SMILES: [C@@H]1(CCC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]12)CO)CC
• Title of publication: Straightforward Methodology for the Enantioselective Synthesis of Benzo[a]- and Indolo[2,3-a]quinolizidines
• Authors of publication: Mercedes Amat; María M. M. Santos; Oriol Bassas; Núria Llor; Carmen Escolano; Arantxa Gómez-Esqué; Elies Molins; Steven M. Allin; Vickie McKee; Joan Bosch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5193 - 5201
• a: 9.562 ± 0.007 Å
• b: 9.57 ± 0.004 Å
• c: 17.69 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1618.8 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2221
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No