Information card for entry 7122970

Structure parameters

• Formula: C21 H24 N2 O2
• Calculated formula: C21 H24 N2 O2
• Title of publication: The aryne Sommelet-Hauser rearrangement
• Authors of publication: Roy, Tony; Gaykar, Rahul Nivrutti; Bhattacharjee, Subrata; Biju, Akkattu T.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.1707 ± 0.0014 Å
• b: 11.2534 ± 0.0018 Å
• c: 19.035 ± 0.003 Å
• α: 90°
• β: 98.717 ± 0.005°
• γ: 90°
• Cell volume: 1941.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No