Information card for entry 4024075

Structure parameters

• Formula: C18 H24 N2 O3
• Calculated formula: C18 H24 N2 O3
• SMILES: C1(C#N)(c2cc(c(cc2CCN1C(=O)[C@H](CC)C)OC)OC)C
• 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: 13.4677 ± 0.0017 Å
• b: 14.3805 ± 0.0015 Å
• c: 17.864 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3459.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No