Information card for entry 7124109

Structure parameters

• Formula: C21 H17 N3 O7
• Calculated formula: C21 H17 N3 O7
• Title of publication: The base-catalysed Tamura cycloaddition reaction: calculation, mechanism, isolation of intermediates and asymmetric catalysis
• Authors of publication: Lockett-Walters, Bruce; Trujillo, Cristina; Twamley, Brendan; Connon, Stephen
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 6.6218 ± 0.0012 Å
• b: 11.9315 ± 0.0018 Å
• c: 11.96 ± 0.002 Å
• α: 90°
• β: 98.905 ± 0.005°
• γ: 90°
• Cell volume: 933.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No