Information card for entry 7157755

Structure parameters

• Formula: C27 H21 N O
• Calculated formula: C27 H21 N O
• Title of publication: Generation and trapping of electron-deficient 1,2-cyclohexadienes. Unexpected hetero-Diels-Alder reactivity.
• Authors of publication: Wang, Baolei; Constantin, Marius-Georgian; Singh, Simarpreet; Zhou, Yuqiao; Davis, Rebecca L.; West, F. G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 399 - 405
• a: 10.4535 ± 0.0009 Å
• b: 11.5142 ± 0.001 Å
• c: 17.3923 ± 0.0014 Å
• α: 71.1047 ± 0.0011°
• β: 87.8758 ± 0.0011°
• γ: 89.5875 ± 0.0011°
• Cell volume: 1979.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No