Information card for entry 1515576

Structure parameters

• Formula: C21 H22 O2
• Calculated formula: C21 H22 O2
• SMILES: O=C(c1ccccc1)C[C@@H]1CCC[C@H]1CC(=O)c1ccccc1.O=C(c1ccccc1)C[C@H]1CCC[C@@H]1CC(=O)c1ccccc1
• Title of publication: Photocatalytic Reductive Cyclizations of Enones: Divergent Reactivity of Photogenerated Radical and Radical Anion Intermediates.
• Authors of publication: Du, Juana; Espelt, Laura Ruiz; Guzei, Ilia A.; Yoon, Tehshik P.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2115 - 2119
• a: 18.0449 ± 0.0004 Å
• b: 16.5511 ± 0.0004 Å
• c: 5.3798 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.75 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No