Information card for entry 2023381

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-4-yl 4-bromobenzoate
• Formula: C16 H9 Br O4
• Calculated formula: C16 H9 Br O4
• SMILES: Brc1ccc(cc1)C(=O)Oc1cc(=O)oc2ccccc12
• Title of publication: Synthesis and structure of 2-oxo-2<i>H</i>-chromen-4-yl 4-bromo-benzoate: work carried out as part of the CNRS AFRAMED project.
• Authors of publication: Bationo, Valentin; Kambo, Konan René; Sorgho, Brahima; Sombié, Charles Bavouma; Thiam, El Walda; Semdé, Rasmané; Djandé, Abdoulaye; Lecomte, Claude; Wenger, Emmanuel
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 200 - 203
• a: 5.4003 ± 0.0011 Å
• b: 6.367 ± 0.002 Å
• c: 38.404 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No