Information card for entry 2023175

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-4-yl pentanoate
• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• Title of publication: Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2H-chromen-4-yl pentanoate
• Authors of publication: Bationo, Valentin; Kambo, Konan René; Sombié, Charles Bavouma; Semdé, Rasmané; Francotte, Pierre; Djandé, Abdoulaye
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 7
• a: 9.57455 ± 0.00013 Å
• b: 9.2966 ± 0.00017 Å
• c: 14.5761 ± 0.0002 Å
• α: 90°
• β: 100.952 ± 0.0014°
• γ: 90°
• Cell volume: 1273.8 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No