Information card for entry 4037464

Structure parameters

• Formula: C17 H17 F O2
• Calculated formula: C17 H17 F O2
• SMILES: c1c(ccc2c1C(=O)[C@]1(C(=O)C)[C@H](C)C=C[C@@H]([C@H]21)C)F.c1c(ccc2c1C(=O)[C@@]1(C(=O)C)[C@@H](C)C=C[C@H]([C@@H]21)C)F
• Title of publication: Silver-Catalyzed Domino Reaction of ortho-Carbonylated Alkynyl-Substituted Arylaldehydes with Conjugated Dienes: Stereoselective Access to Indanone-Fused Cyclohexenes.
• Authors of publication: Cao, Ziping; Zhu, Hongbo; Meng, Xin; Tian, Laijin; Chen, Guang; Sun, Xuejun; You, Jinmao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12401 - 12407
• a: 8.3831 ± 0.0008 Å
• b: 8.4932 ± 0.0009 Å
• c: 11.0905 ± 0.0011 Å
• α: 72.025 ± 0.002°
• β: 81.176 ± 0.002°
• γ: 67.159 ± 0.002°
• Cell volume: 691.69 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No