Information card for entry 4034892

Structure parameters

• Formula: C18 H16 O5
• Calculated formula: C18 H16 O5
• SMILES: O1C(C(=O)c2ccccc2)Cc2c(C1=O)cc(OC)c(OC)c2
• Title of publication: mCPBA-Mediated Intramolecular Oxidative Annulation of ortho-Crotyl or Cinnamyl Arylaldehydes: Synthesis of Benzofused Five-, Six-, and Seven-Membered Oxacycles.
• Authors of publication: Chang, Meng-Yang; Hsiao, Yu-Ting; Lai, Kai-Hsiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 14110 - 14119
• a: 7.5282 ± 0.0006 Å
• b: 8.2601 ± 0.0007 Å
• c: 13.8286 ± 0.0012 Å
• α: 93.465 ± 0.004°
• β: 104.206 ± 0.003°
• γ: 116.505 ± 0.003°
• Cell volume: 731.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No