Information card for entry 4033045

Structure parameters

• Formula: C17 H12 N O3
• Calculated formula: C17 H12 N O3
• SMILES: c12ccccc1O[C@@]1(C2=O)C(=O)NC[C@H]1c1ccccc1
• Title of publication: Diastereo- and Enantioselective Synthesis of 2,2-Disubstituted Benzofuran-3-one Bearing Adjacent Quaternary and Tertiary Stereocenters.
• Authors of publication: Sivamuthuraman, Koilpitchai; Kumarswamyreddy, Nandarapu; Kesavan, Venkitasamy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 10812 - 10822
• a: 12.3456 ± 0.0009 Å
• b: 8.7625 ± 0.0005 Å
• c: 19.7466 ± 0.0014 Å
• α: 90°
• β: 101.307 ± 0.003°
• γ: 90°
• Cell volume: 2094.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No