Information card for entry 4027953

Structure parameters

• Formula: C19 H19 N O
• Calculated formula: C19 H19 N O
• SMILES: O1[C@@H]([C@H]2[C@@H](c3ccccc13)[C@@H]1CC[C@H]2C1)c1ncccc1.O1[C@H]([C@@H]2[C@H](c3ccccc13)[C@H]1CC[C@@H]2C1)c1ncccc1
• 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: 12.228 ± 0.0004 Å
• b: 10.289 ± 0.0004 Å
• c: 11.5126 ± 0.0004 Å
• α: 90°
• β: 97.802 ± 0.002°
• γ: 90°
• Cell volume: 1435.04 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No