Information card for entry 4113627

Structure parameters

• Formula: C24 H23 N3 O3 S
• Calculated formula: C24 H23 N3 O3 S
• SMILES: S(=O)(=O)(NC(CC1=CC(=O)N(C1)c1ncccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: MgI2-Mediated Ring Expansions of Secondary Methylenecyclopropyl Amides
• Authors of publication: Mark Lautens; Wooseok Han; Jack Hung-Chang Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4028 - 4029
• a: 15.0245 ± 0.0004 Å
• b: 7.59 ± 0.0002 Å
• c: 19.2583 ± 0.0005 Å
• α: 90°
• β: 100.117 ± 0.002°
• γ: 90°
• Cell volume: 2161.99 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No