Information card for entry 7156942

Structure parameters

• Formula: C14 H14 N4 O3
• Calculated formula: C14 H14 N4 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: 16.3369 ± 0.0014 Å
• b: 9.5786 ± 0.0008 Å
• c: 16.6878 ± 0.0013 Å
• α: 90°
• β: 98.9 ± 0.009°
• γ: 90°
• Cell volume: 2579.9 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• 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: 0.1021
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No