Information card for entry 7108564

Structure parameters

• Common name: (S)-5-chloro-3-(2-hydroxy-6-methoxynaphthalen-1-yl)-2,3- dihydro-1H-inden-1-one
• Chemical name: (S)-5-chloro-3-(2-hydroxy-6-methoxynaphthalen-1-yl)-2,3-dihydro-1H-inden-1-one
• Formula: C20 H15 Cl O3
• Calculated formula: C20 H15 Cl O3
• SMILES: Clc1cc2[C@@H](c3c(O)ccc4c3ccc(c4)OC)CC(=O)c2cc1
• Title of publication: Iminium ion catalysis: the enantioselective Friedel-Crafts alkylation-acetalization cascade of naphthols with alpha,beta-unsaturated cyclic ketones
• Authors of publication: Enrico Paradisi; Paolo Righi; Andrea Mazzanti; Silvia Ranieri; Giorgio Bencivenni
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11178
• a: 8.6325 ± 0.0013 Å
• b: 8.6693 ± 0.0013 Å
• c: 22.017 ± 0.003 Å
• α: 90°
• β: 92.146 ± 0.002°
• γ: 90°
• Cell volume: 1646.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No