Information card for entry 7233764

Structure parameters

• Formula: C31 H24 N2 O4
• Calculated formula: C31 H24 N2 O4
• Title of publication: Catalyst- and additive-free Baeyer‒Villiger-type oxidation of α-iodocyclopentenones to α-pyrones: using air as the oxidant
• Authors of publication: Zhou, Yuanyuan; Chen, Xianxiao; Ling, Xiangxiang; Rao, Weidong
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 5611
• a: 18.5772 ± 0.0013 Å
• b: 6.9751 ± 0.0005 Å
• c: 19.5651 ± 0.0014 Å
• α: 90°
• β: 90.586 ± 0.002°
• γ: 90°
• Cell volume: 2535.1 ± 0.3 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283.47 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: 0.1699
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No