Information card for entry 7203907

Structure parameters

• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O(c1cc(/C=C/2Cc3c(C2=O)cccc3)ccc1OC)C
• 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: 6.9104 ± 0.0002 Å
• b: 15.8694 ± 0.0005 Å
• c: 13.2342 ± 0.0004 Å
• α: 90°
• β: 103.602 ± 0.002°
• γ: 90°
• Cell volume: 1410.61 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No