Information card for entry 1549596

Structure parameters

• Formula: C26 H28 N2 O4
• Calculated formula: C26 H28 N2 O4
• SMILES: C1C2([C@H](c3ccccc3)O[C@@H]3C(c4ccccc4C[C@@H]13)(C)C)C(=O)N(C(=O)N(C2=O)C)C.C1C2([C@@H](c3ccccc3)O[C@H]3C(c4ccccc4C[C@H]13)(C)C)C(=O)N(C(=O)N(C2=O)C)C
• Title of publication: Highly diastereoselective synthesis of tricyclic fused-pyrans by sequential hydride shift mediated double C(sp³)-H bond functionalization.
• Authors of publication: Mori, Keiji; Umehara, Nobuaki; Akiyama, Takahiko
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 37
• Pages of publication: 7327 - 7331
• a: 7.945 ± 0.003 Å
• b: 10.546 ± 0.003 Å
• c: 14.045 ± 0.004 Å
• α: 70.523 ± 0.004°
• β: 88.065 ± 0.004°
• γ: 83.805 ± 0.005°
• Cell volume: 1103 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0906
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No