Information card for entry 2006957

Structure parameters

• Chemical name: (Z)-3-Benzylidene-1-ethynyl-1-phenyl-1,3-dihydro- isobenzofuran
• Formula: C23 H16 O
• Calculated formula: C23 H16 O
• SMILES: O1C(=C\c2ccccc2)/c2ccccc2C1(C#C)c1ccccc1
• Title of publication: (<i>Z</i>)-3-Benzylidene-1-ethynyl-1-phenyl-1,3-dihydroisobenzofuran
• Authors of publication: Thalji, Reema K.; Ramos, Bethzaida; Garcia, J. Gabriel; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 109 - 111
• a: 10.13 ± 0.001 Å
• b: 31.398 ± 0.002 Å
• c: 10.7388 ± 0.0009 Å
• α: 90°
• β: 90.852 ± 0.007°
• γ: 90°
• Cell volume: 3415.2 ± 0.5 ų
• Cell temperature: 294 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for significantly intense reflections: 1.512
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No