Information card for entry 2023417

Structure parameters

• Chemical name: Methyl 4'-[(4-bromobenzoyl)oxy]biphenyl-4-carboxylate
• Formula: C21 H15 Br O4
• Calculated formula: C21 H15 Br O4
• Title of publication: Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4'-[(4-bromobenzo-yl)-oxy]biphenyl-4-carboxyl-ate: a compound with bromine⋯oxygen contacts.
• Authors of publication: Anilkumar, Hanumaiah; Selvanandan, Selvaraj; Omkariah, Metikurke Amruthesh; Harish Kumar, Mahadevaiah; Srinivasa, Hosapalya Thimmaiah; Palakshamurthy, Bandrehalli Siddagangaiah
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 264 - 270
• a: 5.9754 ± 0.0008 Å
• b: 7.2962 ± 0.0009 Å
• c: 39.537 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1723.7 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.072
• 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