Information card for entry 1506100

Structure parameters

• Formula: C21 H18 N2 O
• Calculated formula: C21 H18 N2 O
• SMILES: N1C(=O)C(c2ccccc12)(Nc1ccc(cc1)C)c1ccccc1
• Title of publication: Thermal and acid-catalyzed Hofmann-Martius rearrangement of 3-N-aryl-2-oxindoles into 3-(arylamino)-2-oxindoles.
• Authors of publication: Magnus, Philip; Turnbull, Rachel
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 16
• Pages of publication: 3497 - 3499
• a: 12.4745 ± 0.0003 Å
• b: 8.5332 ± 0.0002 Å
• c: 16.1449 ± 0.0005 Å
• α: 90°
• β: 108.536 ± 0.002°
• γ: 90°
• Cell volume: 1629.43 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No