Information card for entry 7118331

Structure parameters

• Formula: C21 H23 N O7
• Calculated formula: C21 H23 N O7
• SMILES: O1[C@@H]([C@]2([C@@H](C=C1c1ccccc1)C(=O)N(C2=O)C(C)(C)C)C(=O)OC)C(=O)OC.O1[C@H]([C@@]2([C@H](C=C1c1ccccc1)C(=O)N(C2=O)C(C)(C)C)C(=O)OC)C(=O)OC
• Title of publication: Unexpected isocyanide-based three-component bicyclization for the stereoselective synthesis of densely functionalized pyrano[3,4-c]pyrroles.
• Authors of publication: Gao, Qian; Hao, Wen-Juan; Liu, Feng; Tu, Shu-Jiang; Wang, Shu-Liang; Li, Guigen; Jiang, Bo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 900 - 903
• a: 8.6216 ± 0.0013 Å
• b: 9.7362 ± 0.0015 Å
• c: 13.104 ± 0.002 Å
• α: 91.924 ± 0.002°
• β: 104.975 ± 0.002°
• γ: 108.523 ± 0.002°
• Cell volume: 999.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0602
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No