Information card for entry 1549347

Structure parameters

• Chemical name: 1-Methoxy-1,1-diphenylbut-2-yne
• Formula: C17 H16 O
• Calculated formula: C17 H16 O
• SMILES: O(C(c1ccccc1)(c1ccccc1)C#CC)C
• Title of publication: 1-Methoxy-1,1-diphenylbut-2-yne
• Authors of publication: Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 4
• Pages of publication: x180415
• a: 9.6483 ± 0.0002 Å
• b: 10.606 ± 0.0003 Å
• c: 13.4332 ± 0.0004 Å
• α: 90°
• β: 104.034 ± 0.001°
• γ: 90°
• Cell volume: 1333.59 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1119
• 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: Yes