Information card for entry 4027789

Structure parameters

• Formula: C22 H21 I O2
• Calculated formula: C22 H21 I O2
• SMILES: Ic1ccccc1C1=C2C(=C(OC2(C)C)C(O)(C)C)C2=CCC=C[C@@H]12
• Title of publication: Synthesis of Indeno[1,2-c]furans via a Pd-Catalyzed Bicyclization of 2-Alkynyliodobenzene and Propargylic Alcohol
• Authors of publication: Jisong Jin; Yan Luo; Chao Zhou; Xiaopeng Chen; Qiaodong Wen; Ping Lu; Yanguang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11368 - 11371
• a: 10.1646 ± 0.0006 Å
• b: 8.383 ± 0.0007 Å
• c: 11.7462 ± 0.0007 Å
• α: 90°
• β: 99.691 ± 0.006°
• γ: 90°
• Cell volume: 986.61 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No