Information card for entry 4027954

Structure parameters

• Formula: C20 H17 N O
• Calculated formula: C20 H17 N O
• SMILES: O1c2ccccc2[C@H](C[C@H]1c1ncccc1)c1ccccc1.O1c2ccccc2[C@@H](C[C@@H]1c1ncccc1)c1ccccc1
• Title of publication: A Hetero Diels-Alder Approach to the Synthesis of Chromans (3,4-Dihydrobenzopyrans) Using Oxonium Ion Chemistry: The Oxa-Povarov Reaction
• Authors of publication: Rivka R. R. Taylor; Robert A. Batey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1404 - 1420
• a: 18.6617 ± 0.001 Å
• b: 5.4269 ± 0.0008 Å
• c: 29.7664 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3014.6 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No