Information card for entry 1502846

Structure parameters

• Formula: C21 H15 N O4
• Calculated formula: C21 H15 N O4
• SMILES: O1C(=O)C([C@H]1c1ccc(N(=O)=O)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Phosphine-catalyzed asymmetric synthesis of beta-lactones from arylketoketenes and aromatic aldehydes.
• Authors of publication: Mondal, Mukulesh; Ibrahim, Ahmad A.; Wheeler, Kraig A.; Kerrigan, Nessan J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1664 - 1667
• a: 9.5125 ± 0.0001 Å
• b: 10.8526 ± 0.0001 Å
• c: 16.4229 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1695.42 ± 0.03 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: 0.0274
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No