Information card for entry 7130275

Structure parameters

• Common name: ccgnme
• Formula: C82 H82 F6 N8 O12 S4
• Calculated formula: C82 H82 F6 N8 O12 S4
• Title of publication: Catalytic enantioselective intramolecular 1,3-dipolar cycloaddition of azomethine ylides with fluorinated dipolarophiles
• Authors of publication: Cristóbal, Christian; Gaviña, Daniel; Alonso, Inés; Ribagorda, María; Carretero, Juan C.; del Pozo, Carlos; Adrio, Javier
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.233 ± 0.003 Å
• b: 6.965 ± 0.002 Å
• c: 18.586 ± 0.004 Å
• α: 90 ± 0.03°
• β: 90 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 2230.8 ± 0.9 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1976
• Residual factor for significantly intense reflections: 0.1674
• Weighted residual factors for significantly intense reflections: 0.4126
• Weighted residual factors for all reflections included in the refinement: 0.4383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No