Information card for entry 7124056

Structure parameters

• Chemical name: (2S,3R,3aS)-2-(4-nitrophenyl)-3,3a-dihydro-2H-cyclohepta[b]thiophene-3-carbaldehyde
• Formula: C16 H13 N O3 S
• Calculated formula: C16 H13 N O3 S
• Title of publication: Inverting the reactivity of troponoid system in the enantioselective higher-order cycloaddition
• Authors of publication: Frankowski, Sebastian; Skrzynska, Anna; Albrecht, Lukasz
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 6.9092 ± 0.0001 Å
• b: 10.1436 ± 0.0001 Å
• c: 19.7001 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.66 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0192
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No