Information card for entry 7239721

Structure parameters

• Formula: C11 H9 O2
• Calculated formula: C11 H9 O2
• 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: 10.8929 ± 0.0006 Å
• b: 8.8947 ± 0.0005 Å
• c: 15.66 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1517.28 ± 0.14 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No