Information card for entry 1567726

Structure parameters

• Formula: C20 H17 F O
• Calculated formula: C20 H17 F O
• SMILES: Fc1ccc([C@@H]2[C@@H]3c4c([C@@H](C(=C3)C(=O)C)C2)cccc4)cc1.Fc1ccc([C@H]2[C@H]3c4c([C@H](C(=C3)C(=O)C)C2)cccc4)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: 38.8063 ± 0.0006 Å
• b: 15.6732 ± 0.0003 Å
• c: 9.8717 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6004.15 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No