Information card for entry 7152144

Structure parameters

• Chemical name: (4R,4aR,10bS)-4-(4-methoxyphenyl)-2,4,4a,5,6,10b-hexahydro-1H- benzo[f]isochromene
• Formula: C20 H22 O2
• Calculated formula: C20 H22 O2
• SMILES: c12ccccc1[C@@H]1CCO[C@@H]([C@@H]1CC2)c1ccc(cc1)OC.c12ccccc1[C@H]1CCO[C@H]([C@H]1CC2)c1ccc(cc1)OC
• Title of publication: Oxidative Prins and Prins/Friedel-Crafts cyclizations for the stereoselective synthesis of dioxabicycles and hexahydro-1H-benzo[f]isochromenes via the benzylic C-H activation.
• Authors of publication: Subba Reddy, B. V.; Borkar, Prashant; Yadav, J. S.; Purushotham Reddy, P.; Kunwar, A. C.; Sridhar, B.; Grée, René
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1349 - 1358
• a: 18.554 ± 0.004 Å
• b: 6.256 ± 0.0015 Å
• c: 13.851 ± 0.003 Å
• α: 90°
• β: 100.778 ± 0.004°
• γ: 90°
• Cell volume: 1579.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No