Information card for entry 7157754

Structure parameters

• Formula: C27 H21 N O
• Calculated formula: C27 H21 N O
• SMILES: O1[C@@]2([C@@]3(CCCC=C3[C@]1(c1c2cccc1)c1ccccc1)C#N)c1ccccc1.O1[C@]2([C@]3(CCCC=C3[C@@]1(c1c2cccc1)c1ccccc1)C#N)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: 14.8685 ± 0.0008 Å
• b: 8.0336 ± 0.0004 Å
• c: 16.456 ± 0.0009 Å
• α: 90°
• β: 93.1431 ± 0.0007°
• γ: 90°
• Cell volume: 1962.67 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No