Information card for entry 2206258

Structure parameters

• Common name: (3RS,4RS)-3-(2-Furyl)-2-phenetyl-4-(pyrrolidin-1-ylcarbonyl)-3,4- dihydroisoquinolin-1(2H)-one
• Chemical name: (3RS,4RS)-3-(2-Furyl)-2-phenetyl-4-(pyrrolidin-1-ylcarbonyl)-3,4- dihydroisoquinolin-1(2H)-one
• Formula: C26 H26 N2 O3
• Calculated formula: C26 H26 N2 O3
• SMILES: C1(=O)c2c([C@H]([C@H](c3ccco3)N1CCc1ccccc1)C(=O)N1CCCC1)cccc2.C1(=O)c2c([C@@H]([C@@H](c3ccco3)N1CCc1ccccc1)C(=O)N1CCCC1)cccc2
• Title of publication: (3<i>RS</i>,4<i>RS</i>)-3-(2-Furyl)-2-phenethyl-4-(pyrrolidin-1-ylcarbonyl)-3,4-dihydroisoquinolin-1(2<i>H</i>)-one
• Authors of publication: Rosica Petrova; Boris Shivachev; Krasimir Kosev; Malinka Stoyanova; Silvia Angelova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2248 - o2250
• a: 11.9675 ± 0.0015 Å
• b: 11.066 ± 0.002 Å
• c: 32.7891 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4342.3 ± 1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1428
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes