Information card for entry 2023003

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-6-yl 4-<i>tert</i>-butylbenzoate
• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• Title of publication: Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2<i>H</i>-chromen-6-yl 4-<i>tert</i>-butyl-benzoate: work carried out as part of the AFRAMED project.
• Authors of publication: Kenfack Tsobnang, Patrice; Ziki, Eric; Siaka, Soso; Yoda, Jules; Kamal, Seham; Bouraima, Adam; Djifa Hounsi, Ayi; Wenger, Emmanuel; Bendeif, El-Eulmi; Lecomte, Claude
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 106 - 109
• a: 35.908 ± 0.004 Å
• b: 6.8473 ± 0.0006 Å
• c: 13.2661 ± 0.0011 Å
• α: 90°
• β: 98.915 ± 0.004°
• γ: 90°
• Cell volume: 3222.4 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes