Information card for entry 1513127

Structure parameters

• Formula: C17 H16 O2
• Calculated formula: C17 H16 O2
• SMILES: Oc1ccccc1C1OCC(=C1)c1ccc(cc1)C
• Title of publication: One-Pot Synthesis of Functionalized 2,5-Dihydrofurans via an Amine-Promoted Petasis Borono‒Mannich Reaction
• Authors of publication: Cui, Chun-Xiao; Li, Hui; Yang, Xian-Jin; Yang, Jun; Li, Xiao-Qiang
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 5944
• a: 5.3111 ± 0.0007 Å
• b: 11.4886 ± 0.0016 Å
• c: 11.49 ± 0.0017 Å
• α: 104.545 ± 0.004°
• β: 103.338 ± 0.002°
• γ: 93.62 ± 0.003°
• Cell volume: 654.83 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No