Information card for entry 4111076

Structure parameters

• Formula: C17 H18 O2
• Calculated formula: C17 H18 O2
• SMILES: O(C(=C(C)C)C1=C[C@@H]2C[C@@H]2c2ccccc12)C(=O)C
• Title of publication: Synthesis of Benzonorcaradienes by Gold(I)-Catalyzed [4+3] Annulation
• Authors of publication: David J. Gorin; Pascal Dubé; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14480 - 14481
• a: 8.545 ± 0.002 Å
• b: 8.875 ± 0.002 Å
• c: 9.964 ± 0.002 Å
• α: 90°
• β: 113.978 ± 0.003°
• γ: 90°
• Cell volume: 690.4 ± 0.3 ų
• Cell temperature: 115.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.851
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No