Information card for entry 4034891

Structure parameters

• Formula: C19 H23 O4.5
• Calculated formula: C19 H23 O4.5
• SMILES: [C@H]1(OCc2c(C1)cc(OC)c(OCc1ccccc1)c2)[C@H](C)O.[C@@H]1(OCc2c(C1)cc(OC)c(OCc1ccccc1)c2)[C@@H](C)O.O
• 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: 35.856 ± 0.006 Å
• b: 5.1944 ± 0.001 Å
• c: 19.808 ± 0.003 Å
• α: 90°
• β: 118.174 ± 0.01°
• γ: 90°
• Cell volume: 3252.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2618
• Weighted residual factors for all reflections included in the refinement: 0.2804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No