Information card for entry 7240424

Structure parameters

• Common name: 2-(benzyloxy)-3-ethoxybenzaldehyde
• Chemical name: 3-ethoxy-2-(phenylmethoxy)benzaldehyde
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O=Cc1c(OCc2ccccc2)c(OCC)ccc1
• Title of publication: Exploring intermolecular contacts in multi-substituted benzaldehyde derivatives: X-ray, Hirshfeld surface and lattice energy analyses
• Authors of publication: Hulushe, Siya T.; Manyeruke, Meloddy H.; Louzada, Marcel; Rigin, Sergei; Hosten, Eric C.; Watkins, Gareth M.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 16861 - 16874
• a: 15.3768 ± 0.0015 Å
• b: 4.5578 ± 0.0005 Å
• c: 19.4729 ± 0.0019 Å
• α: 90°
• β: 99.697 ± 0.005°
• γ: 90°
• Cell volume: 1345.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1308
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No