Information card for entry 7125985

Structure parameters

• Formula: C14 H19 N0 O2
• Calculated formula: C14 H18 O2
• SMILES: O=C1[C@H]2[C@H]3[C@](OCC=C3C2)(C(=C1)C)C(C)C.O=C1[C@@H]2[C@@H]3[C@@](OCC=C3C2)(C(=C1)C)C(C)C
• Title of publication: Synthesis of cyclobutane-fused oxygen-containing tricyclic framework via thermally promoted intramolecular cycloaddition of cyclohexadienone-tethered allenes.
• Authors of publication: Zhai, Shengxian; Qiu, Shuxian; Chen, Lunjian; Niu, Yongsheng; Yu, Youzhu; Yang, Bo; Zhang, Beining; Han, Chuchu; Yang, Liguo; Zhai, Hongbin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 23
• Pages of publication: 3405 - 3408
• a: 9.026 ± 0.002 Å
• b: 11.173 ± 0.002 Å
• c: 23.919 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2412.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No