Information card for entry 4024071

Structure parameters

• Formula: C38 H52 N2 O2
• Calculated formula: C38 H52 N2 O2
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C)OC(=O)N1[C@@H](c2c(C=C1)cccc2)C#N
• 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: 10.224 ± 0.005 Å
• b: 9.366 ± 0.005 Å
• c: 16.942 ± 0.009 Å
• α: 90 ± 0°
• β: 92.86 ± 0.04°
• γ: 90 ± 0°
• Cell volume: 1620.4 ± 1.4 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: 0.0878
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No