Information card for entry 1567728

Structure parameters

• Formula: C20 H17 Cl O
• Calculated formula: C20 H17 Cl O
• SMILES: Clc1ccc(cc1)[C@H]1C[C@H]2c3c(cccc3)[C@@H]1C=C2C(=O)C.Clc1ccc(cc1)[C@@H]1C[C@@H]2c3c(cccc3)[C@H]1C=C2C(=O)C
• 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: 9.4028 ± 0.0002 Å
• b: 19.5701 ± 0.0002 Å
• c: 9.3681 ± 0.0002 Å
• α: 90°
• β: 115.798 ± 0.002°
• γ: 90°
• Cell volume: 1552.05 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No