Information card for entry 4025300

Structure parameters

• Chemical name: 1a-Benzyl-1-cyano-1a,6a-dihydro-1H-6-aza-cyclopropa [alpha]indene-1,6-dicarboxylic acid dimethyl ester.
• Formula: C21 H18 N2 O4
• Calculated formula: C21 H18 N2 O4
• SMILES: C(=O)([C@@]1([C@]2(c3ccccc3N([C@@H]12)C(=O)OC)Cc1ccccc1)C#N)OC.C(=O)([C@]1([C@@]2(c3ccccc3N([C@H]12)C(=O)OC)Cc1ccccc1)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: 9.5591 ± 0.0004 Å
• b: 19.9752 ± 0.0007 Å
• c: 10.3978 ± 0.0004 Å
• α: 90°
• β: 111.248 ± 0.001°
• γ: 90°
• Cell volume: 1850.44 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No