Information card for entry 7203909

Structure parameters

• Formula: C21 H20 O
• Calculated formula: C21 H20 O
• SMILES: O=C1C(=C2\CCC(c3ccccc3)CC2)\Cc2c1cccc2
• Title of publication: Chemoselective, solvent-free aldol condensation reaction
• Authors of publication: Raston, Colin L.; Scott, Janet L.
• Journal of publication: Green Chemistry
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 49
• a: 12.2718 ± 0.0002 Å
• b: 7.8706 ± 0.0001 Å
• c: 16.1076 ± 0.0003 Å
• α: 90°
• β: 102.299 ± 0.001°
• γ: 90°
• Cell volume: 1520.07 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No