Information card for entry 4024074

Structure parameters

• Formula: C23 H32 N2 O4
• Calculated formula: C23 H32 N2 O4
• SMILES: [C@@H]1(C#N)c2cc(c(cc2CCN1C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)OC)OC
• Title of publication: Diastereomeric Reissert Compounds of Isoquinoline and 6,7-Dimethoxy-3,4-dihydroisoquinoline in Stereoselective Synthesis
• Authors of publication: Harry W. Gibson; Michael A. G. Berg; Jennifer Clifton Dickson; Pierre R. Lecavalier; Hong Wang; Joseph S. Merola
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5759 - 5770
• a: 8.633 ± 0.003 Å
• b: 9.999 ± 0.003 Å
• c: 13.048 ± 0.005 Å
• α: 90 ± 0°
• β: 95.02 ± 0.03°
• γ: 90 ± 0°
• Cell volume: 1122 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No