Information card for entry 7158195

Structure parameters

• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: O1C(=O)C2=CCC(C2c2c1cccc2)(C(=O)C)C(=O)C
• 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: 10.2334 ± 0.0013 Å
• b: 12.1426 ± 0.0015 Å
• c: 12.2272 ± 0.0015 Å
• α: 115.446 ± 0.004°
• β: 93.73 ± 0.004°
• γ: 103.262 ± 0.004°
• Cell volume: 1312 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No