Information card for entry 4518688

Structure parameters

• Common name: (2S,4aS,7aR)-2-(3-bromophenyl)-4,4,7,7- tetramethylhexahydrocyclopenta[d][1,3]dioxine
• Formula: C17 H23 Br O2
• Calculated formula: C17 H23 Br O2
• SMILES: Brc1cc([C@H]2O[C@H]3C(C)(CC[C@@H]3C(O2)(C)C)C)ccc1
• Title of publication: Enantio- and Diastereoselective Carbonyl-Ene Cyclization–Acetalization Tandem Reaction Catalyzed by Tris(pentafluorophenyl)borane-Assisted Chiral Phosphoric Acids
• Authors of publication: Ishihara, Hideyuki; Huang, Jianhao; Mochizuki, Takuya; Hatano, Manabu; Ishihara, Kazuaki
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 6121 - 6127
• a: 5.9557 ± 0.0009 Å
• b: 10.9058 ± 0.0017 Å
• c: 24.74 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No