Information card for entry 1502630

Structure parameters

• Formula: C17 H17 F O3
• Calculated formula: C17 H17 F O3
• SMILES: O(C(=O)C1=C(/C(=C\c2ccc(F)cc2)C(=O)CC1)C)CC
• Title of publication: Sequential one-pot combination of multireactions through multicatalysis: a general approach to rapid assembly of functionalized push-pull olefins, phenols, and 2-methyl-2H-chromenes.
• Authors of publication: Ramachary, Dhevalapally B.; Ramakumar, Kinthada; Bharanishashank, Adluri; Narayana, Vidadala V.
• Journal of publication: Journal of combinatorial chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 855 - 876
• a: 9.6423 ± 0.0011 Å
• b: 20.332 ± 0.002 Å
• c: 7.4807 ± 0.0009 Å
• α: 90°
• β: 97.331 ± 0.002°
• γ: 90°
• Cell volume: 1454.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0506
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No