Information card for entry 1552074

Structure parameters

• Formula: C36 H35 N O6
• Calculated formula: C36 H35 N O6
• SMILES: O1[C@@]2(O)CCCC(=O)[C@@]32[C@H](CC(=O)[C@@H]3[C@@]2([C@@H]1C(=O)c1ccccc1)C(=O)N(c1ccccc21)Cc1ccccc1)CCC.O1[C@]2(O)CCCC(=O)[C@]32[C@@H](CC(=O)[C@H]3[C@]2([C@H]1C(=O)c1ccccc1)C(=O)N(c1ccccc21)Cc1ccccc1)CCC
• Title of publication: Dynamic stereoselective annulation via aldol-oxa-cyclization cascade reaction to afford spirooxindole pyran polycycles
• Authors of publication: Muhammad Sohail; Fujie Tanaka
• Journal of publication: Communications Chemistry
• Year of publication: 2019
• Journal volume: 2
• Pages of publication: 73
• a: 23.2194 ± 0.0002 Å
• b: 13.3239 ± 0.00011 Å
• c: 20.5843 ± 0.0002 Å
• α: 90°
• β: 111.85 ± 0.0012°
• γ: 90°
• Cell volume: 5910.73 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No