Information card for entry 2233946

Structure parameters

• Chemical name: Methyl 2,2-diphenyl-2-(prop-2-yn-1-yloxy)acetate
• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O=C(OC)C(OCC#C)(c1ccccc1)c1ccccc1
• Title of publication: Methyl 2,2-diphenyl-2-(prop-2-yn-1-yloxy)acetate
• Authors of publication: Sumathi, H. P.; Flörke, Ulrich; Yathirajan, H. S.; Dayananda, A. S.; Ramesha, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o874
• a: 12.6771 ± 0.0017 Å
• b: 9.241 ± 0.0013 Å
• c: 12.7055 ± 0.0018 Å
• α: 90°
• β: 93.09 ± 0.003°
• γ: 90°
• Cell volume: 1486.3 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes