Information card for entry 7204361

Structure parameters

• Chemical name: 4-(8-methoxynaphth-1-yl)but-3-yn-2-one
• Formula: C15 H12 O2
• Calculated formula: C15 H12 O2
• SMILES: O(c1cccc2cccc(c12)C#CC(=O)C)C
• Title of publication: Interactions between alkynes and methoxy or dimethylamino groups in peri-naphthalene systems
• Authors of publication: Bell, Paul C.; Skranc, Wolfgang; Formosa, Xavier; O'Leary, Jane; Wallis, John D.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 878
• a: 8.1848 ± 0.0002 Å
• b: 13.7072 ± 0.0004 Å
• c: 20.2962 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2277.04 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.1033
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No