Information card for entry 1514299

Structure parameters

• Formula: C25 H22 N2 O2
• Calculated formula: C25 H21 N2 O2
• SMILES: [C@@H]1(c2c([C@](CN1)(C(=O)OC)c1ccccc1)c1ccccc1[nH]2)c1ccccc1.[C@H]1(c2c([C@@](CN1)(C(=O)OC)c1ccccc1)c1ccccc1[nH]2)c1ccccc1
• Title of publication: Stereoselective construction of all-carbon quaternary center by means of chiral phosphoric acid: highly enantioselective Friedel‒Crafts reaction of indoles with β,β-disubstituted nitroalkenes
• Authors of publication: Mori, Keiji; Wakazawa, Manari; Akiyama, Takahiko
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1799
• a: 21.2628 ± 0.0015 Å
• b: 21.2628 ± 0.0015 Å
• c: 9.0321 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4083.5 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No