Information card for entry 7126374

Structure parameters

• Formula: C21 H23 N3 O5
• Calculated formula: C21 H23 N3 O5
• Title of publication: Harnessing structurally unbiased ortho-benzoquinone monoimine for biomimetic oxidative [4+2] cycloaddition with enamines.
• Authors of publication: Bashir, Muhammad Adnan; Zuo, Honghua; Lu, Xunbo; Wu, Yuzhou; Zhong, Fangrui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 44
• Pages of publication: 5965 - 5968
• a: 6.9699 ± 0.0003 Å
• b: 10.2021 ± 0.0003 Å
• c: 14.9823 ± 0.0008 Å
• α: 72.265 ± 0.004°
• β: 77.347 ± 0.004°
• γ: 82.211 ± 0.004°
• Cell volume: 987.37 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No