Information card for entry 7132804

Structure parameters

• Formula: C29 H19 N O5
• Calculated formula: C29 H19 N O5
• SMILES: o1c(c(c(c1c1ccccc1)C#N)c1ccccc1)C(C(=O)OC)C1C(=O)c2c(C1=O)cccc2
• Title of publication: Substrate-controlled [4+1] and [3+2] annulations of ninhydrin-derived Morita-Baylis-Hillman carbonates to access polysubstituted furans and cyclopentenes.
• Authors of publication: Wang, Kai-Kai; Li, Yan-Li; Li, Ya-Fei; Yao, Wei-Wei; Li, Lan-Xin; He, Xiao-Long; Chen, Rongxiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 27
• Pages of publication: 3717 - 3720
• a: 9.9434 ± 0.0012 Å
• b: 11.2111 ± 0.0013 Å
• c: 11.3362 ± 0.0013 Å
• α: 100.833 ± 0.002°
• β: 92.317 ± 0.002°
• γ: 115.863 ± 0.002°
• Cell volume: 1106.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0753
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No