Information card for entry 7156070

Structure parameters

• Chemical name: 4-benzhydrylisoquinolin-1(2H)-one
• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: O=c1[nH]cc(c2c1cccc2)C(c1ccccc1)c1ccccc1
• Title of publication: Palladium-catalysed stereoselective synthesis of 4-(diarylmethylidene)-3,4-dihydroisoquinolin-1(2H)-ones: expedient access to 4-substituted isoquinolin-1(2H)-ones and isoquinolines.
• Authors of publication: Mondal, Amrita; Kundu, Priyanka; Jash, Moumita; Chowdhury, Chinmay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 963 - 980
• a: 6.6454 ± 0.0002 Å
• b: 8.8659 ± 0.0004 Å
• c: 15.1694 ± 0.0005 Å
• α: 94.198 ± 0.003°
• β: 102.08 ± 0.002°
• γ: 102.439 ± 0.002°
• Cell volume: 846.86 ± 0.06 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No