Information card for entry 7240425

Structure parameters

• Common name: 2-(benzyloxy)-5-bromobenzaldehyde
• Chemical name: 5-bromo-2-(phenylmethoxy)benzaldehyde
• Formula: C14 H11 Br O2
• Calculated formula: C14 H11 Br O2
• SMILES: Brc1cc(C=O)c(OCc2ccccc2)cc1
• 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: 7.316 ± 0.004 Å
• b: 13.239 ± 0.01 Å
• c: 12.3 ± 0.008 Å
• α: 90°
• β: 100.36 ± 0.03°
• γ: 90°
• Cell volume: 1171.9 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No