Information card for entry 1505595

Structure parameters

• Formula: C25 H25 N O4
• Calculated formula: C25 H25 N O4
• SMILES: O=C(OC)N1[C@H](c2ccccc2C=C1/C=C/C=C/c1ccc(OC)cc1)CC(=O)C
• Title of publication: 1,2-dihydroisoquinolines as templates for cascade reactions to access isoquinoline alkaloid frameworks.
• Authors of publication: Su, Shun; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 4983 - 4986
• a: 10.4646 ± 0.0003 Å
• b: 7.4563 ± 0.0002 Å
• c: 13.8704 ± 0.0004 Å
• α: 90°
• β: 101.473 ± 0.002°
• γ: 90°
• Cell volume: 1060.64 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No