Information card for entry 7160156

Structure parameters

• Formula: C11 H12 O2
• Calculated formula: C11 H12 O2
• Title of publication: Continuous flow synthesis of the antiviral drug tecovirimat and related sp³-rich scaffolds.
• Authors of publication: Bonner, Arlene; Baumann, Marcus
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• a: 11.3077 ± 0.0001 Å
• b: 7.308 ± 0.0001 Å
• c: 10.179 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 841.16 ± 0.02 ų
• Cell temperature: 104.6 ± 0.3 K
• Ambient diffraction temperature: 104.6 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No