Information card for entry 2023468

Structure parameters

• Chemical name: 4-Bromo-2-chlorophenyl 4'-methoxy-[1,1'-biphenyl]-4-carboxylate
• Formula: C20 H14 Br Cl O3
• Calculated formula: C20 H14 Br Cl O3
• SMILES: Brc1cc(Cl)c(OC(=O)c2ccc(cc2)c2ccc(OC)cc2)cc1
• Title of publication: Synthesis and structure of 4-bromo-2-chloro-phenyl 4'-meth-oxy-[1,1'-biphen-yl]-4-carboxyl-ate featuring short halogen⋯oxygen contacts.
• Authors of publication: Palakshamurthy, B. S.; Anil Kumar, H.; Devarajegowda, H. C.; Srinivasa, H. T.; Harish Kumar, M.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 364 - 367
• a: 8.8347 ± 0.0004 Å
• b: 9.4124 ± 0.0005 Å
• c: 20.5526 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1709.07 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No