Information card for entry 1567727

Structure parameters

• Formula: C23 H19 F N2 O
• Calculated formula: C23 H19 F N2 O
• SMILES: Fc1ccc([C@H]2C[C@@H]3C(=C[C@H]2c2c3cccc2)C(=O)c2nccn2C)cc1.Fc1ccc([C@@H]2C[C@H]3C(=C[C@@H]2c2c3cccc2)C(=O)c2nccn2C)cc1
• Title of publication: Intermolecular dearomative [4 + 2] cycloaddition of naphthalenes via visible-light energy-transfer-catalysis
• Authors of publication: Rai, Pramod; Maji, Kakoli; Jana, Sayan K.; Maji, Biplab
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 12503 - 12510
• a: 12.6548 ± 0.0004 Å
• b: 7.2987 ± 0.0002 Å
• c: 20.6049 ± 0.0006 Å
• α: 90°
• β: 98.643 ± 0.001°
• γ: 90°
• Cell volume: 1881.53 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No