Information card for entry 7158196

Structure parameters

• Formula: C21 H16 N2 O3
• Calculated formula: C21 H16 N2 O3
• Title of publication: A phosphine-catalysed one-pot domino sequence to access cyclopentene-fused coumarins.
• Authors of publication: Chen, Yan-Shan; Zheng, Yu; Chen, Zhi-Jun; Xie, Zhen-Zhen; He, Xian-Chen; Xiao, Jun-An; Chen, Kai; Xiang, Hao-Yue; Yang, Hua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 32
• Pages of publication: 7074 - 7080
• a: 8.9293 ± 0.0005 Å
• b: 10.0916 ± 0.0006 Å
• c: 18.8422 ± 0.001 Å
• α: 90°
• β: 96.1923 ± 0.0016°
• γ: 90°
• Cell volume: 1687.98 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0622
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No