Information card for entry 7239720

Structure parameters

• Formula: C22 H18 O4
• Calculated formula: C22 H18 O4
• Title of publication: Diels‒Alder reactions between cyclopentadiene analogs and benzoquinone in water and their application in the synthesis of polycyclic cage compounds
• Authors of publication: Shi, Yijun; Liu, Xuejing; Han, Ying; Yan, Peng; Bie, Fusheng; Cao, Han
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 739 - 745
• a: 13.1979 ± 0.0016 Å
• b: 11.4803 ± 0.001 Å
• c: 10.34 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.7 ± 0.3 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No