Information card for entry 4106817

Structure parameters

• Formula: C23 H18 N2 O4
• Calculated formula: C23 H18 N2 O4
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1CC=C[C@@H]2CN1C(=O)c2ccccc2C1=O)c1ccccc1.O=C1N(C(=O)[C@H]2[C@@H]1CC=C[C@H]2CN1C(=O)c2ccccc2C1=O)c1ccccc1
• Title of publication: Molecular Complexity via C-H Activation: A Dehydrogenative Diels-Alder Reaction
• Authors of publication: Erik M. Stang; M. Christina White
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14892 - 14895
• a: 7.7991 ± 0.0006 Å
• b: 12.1515 ± 0.001 Å
• c: 21.4998 ± 0.0016 Å
• α: 76.317 ± 0.004°
• β: 89.53 ± 0.005°
• γ: 72.349 ± 0.004°
• Cell volume: 1882.1 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No