Information card for entry 4023041

Structure parameters

• Formula: C27 H27 Cl O2
• Calculated formula: C27 H27 Cl O2
• SMILES: Clc1ccc(cc1)C1=CC(OCC)(Oc2ccc(C(C)(C)C)cc12)c1ccccc1
• Title of publication: TFA-Mediated Tandem Friedel-Crafts Alkylation/Cyclization/Hydrogen Transfer Process for the Synthesis of Flavylium Compounds
• Authors of publication: Yan-Chao Wu; Li Liu; Yu-Liang Liu; Dong Wang; Yong-Jun Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9383 - 9386
• a: 11.144 ± 0.002 Å
• b: 12.339 ± 0.003 Å
• c: 18.422 ± 0.004 Å
• α: 104.47 ± 0.03°
• β: 101.85 ± 0.03°
• γ: 102.7 ± 0.03°
• Cell volume: 2300.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1554
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No