Information card for entry 2009261

Structure parameters

• Common name: 4-benzyloxy-3-methoxybenzaldehyde (vanillin benzyl ether)
• Formula: C15 H14 O3
• Calculated formula: C15 H14 O3
• SMILES: COc1cc(C=O)ccc1OCc1ccccc1
• Title of publication: Network of C—H···O interactions in 4-benzyloxy-3-methoxybenzaldehyde (vanillin benzyl ether)
• Authors of publication: Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2140 - 2142
• a: 13.035 ± 0.001 Å
• b: 11.6 ± 0.001 Å
• c: 8.668 ± 0.001 Å
• α: 90°
• β: 81.23 ± 0.009°
• γ: 90°
• Cell volume: 1295.3 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No