Information card for entry 1504137

Structure parameters

• Formula: C25 H19 N O4
• Calculated formula: C25 H25 N O4
• SMILES: [O-]C(=O)C[C@]1(c2ccccc2)C(=O)c2c(OC1)cccc2.c1cc(ccc1)[C@H]([NH3+])C
• Title of publication: Catalytic asymmetric alkylation of substituted isoflavanones.
• Authors of publication: Nibbs, Antoinette E.; Baize, Amanda-Lauren; Herter, Rachel M.; Scheidt, Karl A.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 4010 - 4013
• a: 6.2109 ± 0.0006 Å
• b: 15.5608 ± 0.0013 Å
• c: 21.4507 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2073.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1792
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.765
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No