Information card for entry 7157756

Structure parameters

• Formula: C23 H29 N O2
• Calculated formula: C23 H29 N O2
• SMILES: O1C(=C2CCCC=C2[C@@H]2CCCC[C@]12N1CCOCC1)c1ccccc1.O1C(=C2CCCC=C2[C@H]2CCCC[C@@]12N1CCOCC1)c1ccccc1
• 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: 15.4338 ± 0.0003 Å
• b: 8.3344 ± 0.0002 Å
• c: 16.0463 ± 0.0003 Å
• α: 90°
• β: 110.518 ± 0.0008°
• γ: 90°
• Cell volume: 1933.12 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No