Information card for entry 7204362

Structure parameters

• Chemical name: 3-(8-methoxynaphth-1-yl)propynoate
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O(c1cccc2cccc(c12)C#CC(=O)OC)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: 7.5576 ± 0.0005 Å
• b: 7.5977 ± 0.0003 Å
• c: 10.969 ± 0.0007 Å
• α: 90°
• β: 109.847 ± 0.003°
• γ: 90°
• Cell volume: 592.43 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.1271
• Weighted residual factors for significantly intense reflections: 0.1221
• Goodness-of-fit parameter for all reflections: 1.155
• Goodness-of-fit parameter for significantly intense reflections: 1.186
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No