Information card for entry 7128287

Structure parameters

• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• SMILES: O=C(/C=C/NCc1ccccc1)C(=O)NCc1ccccc1
• Title of publication: A new mode of cyclobutenedione ring opening for the synthesis of 2-oxobut-3-enamides and tetrasubstituted furans.
• Authors of publication: Bennett, Ryan M.; Sun, Wei; Wilson, Dharyl C.; Light, Mark E.; Harrowven, David C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 46
• Pages of publication: 5694 - 5697
• a: 22.0147 ± 0.0002 Å
• b: 4.4172 ± 0.0001 Å
• c: 31.4419 ± 0.0004 Å
• α: 90°
• β: 98.588 ± 0.001°
• γ: 90°
• Cell volume: 3023.23 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No