Information card for entry 4021348

Structure parameters

• Chemical name: 6-Phenyl-1,3,3a,6-tetrahydro-isobenzofuran
• Formula: C14 H14 O
• Calculated formula: C14 H14 O
• SMILES: O1C[C@H]2C(=C[C@H](C=C2)c2ccccc2)C1.O1C[C@@H]2C(=C[C@@H](C=C2)c2ccccc2)C1
• Title of publication: Rhodium N-Heterocyclic Carbene-Catalyzed [4 + 2] and [5 + 2] Cycloaddition Reactions
• Authors of publication: Sang Ick Lee; Se Yeoun Park; Ji Hoon Park; Il Gu Jung; Soo Young Choi; Young Keun Chung; Bun Yeoul Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 91 - 96
• a: 5.5387 ± 0.0003 Å
• b: 8.7402 ± 0.0006 Å
• c: 22.2973 ± 0.0013 Å
• α: 90°
• β: 92.618 ± 0.003°
• γ: 90°
• Cell volume: 1078.27 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No