Information card for entry 4025301

Structure parameters

• Chemical name: Methyl 3-cyano-8b-isopropyl-2-methoxy-3aH-furo[3,2-b] indole-4(8bH)-carboxylate.
• Formula: C17 H18 N2 O4
• Calculated formula: C17 H18 N2 O4
• SMILES: C1(=C([C@H]2[C@@](c3ccccc3N2C(=O)OC)(C(C)C)O1)C#N)OC.C1(=C([C@@H]2[C@](c3ccccc3N2C(=O)OC)(C(C)C)O1)C#N)OC
• Title of publication: Cascade [1,3]-Sigmatropic Rearrangements of Ketene O,O-Acetals: Kinetic and DFT Level Mechanistic Studies
• Authors of publication: Perla Y. López-Camacho; Pedro Joseph-Nathan; Bárbara Gordillo-Román; Oscar R. Suárez-Castillo; Martha S. Morales-Ríos
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1898 - 1910
• a: 12.598 ± 0.003 Å
• b: 10.033 ± 0.001 Å
• c: 14.267 ± 0.002 Å
• α: 90°
• β: 113.13 ± 0.02°
• γ: 90°
• Cell volume: 1658.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No