Information card for entry 1544773

Structure parameters

• Chemical name: 3-Methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: C#CCOc1ccc(cc1OC)C=O
• Title of publication: 3-Methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
• Authors of publication: Ezhilarasu, Tamilarasu; Balasubramanian, Sengottuvelan
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161919
• a: 11.856 ± 0.0006 Å
• b: 11.8836 ± 0.0006 Å
• c: 6.8348 ± 0.0004 Å
• α: 90°
• β: 92.044 ± 0.001°
• γ: 90°
• Cell volume: 962.36 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes