Information card for entry 7156941

Structure parameters

• Formula: C17 H12 Cl F3 N2 O3
• Calculated formula: C17 H12 Cl F3 N2 O3
• Title of publication: The cubane paradigm in bioactive molecule discovery: further scope, limitations and the cyclooctatetraene complement.
• Authors of publication: Houston, Sevan D.; Fahrenhorst-Jones, Tyler; Xing, Hui; Chalmers, Benjamin A.; Sykes, Melissa L.; Stok, Jeanette E.; Farfan Soto, Clementina; Burns, Jed M.; Bernhardt, Paul V.; De Voss, James J.; Boyle, Glen M.; Smith, Maree T.; Tsanaktsidis, John; Savage, G. Paul; Avery, Vicky M.; Williams, Craig M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 6790 - 6798
• a: 14.926 ± 0.001 Å
• b: 6.8613 ± 0.0004 Å
• c: 17.143 ± 0.001 Å
• α: 90°
• β: 111.037 ± 0.008°
• γ: 90°
• Cell volume: 1638.6 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No