Information card for entry 7154598

Structure parameters

• Chemical name: (3S*,4aR*,8aS*)-8-hydroxy-2-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6(2H,8aH)-dione
• Formula: C23 H23 N O4
• Calculated formula: C23 H23 N O4
• SMILES: [C@@H]1(N(C(=O)[C@]2([C@H](C1)CC(=O)C=C2O)C)c1ccc(OC)cc1)c1ccccc1.[C@H]1(N(C(=O)[C@@]2([C@@H](C1)CC(=O)C=C2O)C)c1ccc(OC)cc1)c1ccccc1
• Title of publication: Domino reactions of diazodicarbonyl compounds with α,β-unsaturated δ-amino esters: a convenient way towards 2-oxopiperidines, dihydropyridinones and isoquinolinediones.
• Authors of publication: Medvedev, J. J.; Meleshina, M. V.; Panikorovskii, T. L.; Schneider, C.; Nikolaev, V. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 34
• Pages of publication: 9107 - 9117
• a: 13.1515 ± 0.0008 Å
• b: 9.4791 ± 0.0004 Å
• c: 14.8569 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.13 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No