Information card for entry 1547614

Structure parameters

• Formula: C25 H21 N O5
• Calculated formula: C25 H20.5 N O5
• SMILES: O=N(=O)c1ccc(cc1)C(=O)O[C@H]1c2ccccc2C[C@@]1(O)[C@H](C=C)c1ccccc1
• Title of publication: Ir/Zn Dual Catalysis: Enantioselective and Diastereodivergent α-Allylation of Unprotected α-Hydroxy Indanones.
• Authors of publication: He, Rui; Liu, Penglin; Huo, Xiaohong; Zhang, Wanbin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5513 - 5516
• a: 31.8047 ± 0.001 Å
• b: 31.8047 ± 0.001 Å
• c: 11.8143 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10349.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No