Information card for entry 1507866

Structure parameters

• Formula: C17 H22 O9
• Calculated formula: C17 H22 O9
• SMILES: O[C@H]1[C@@]23O[C@H]4OC[C@@H]5[C@]([C@@H]3[C@H]4OCOC)(C[C@@H](OC5=O)[C@@]2(OC1=O)C)C.O[C@@H]1[C@]23O[C@@H]4OC[C@H]5[C@@]([C@H]3[C@@H]4OCOC)(C[C@H](OC5=O)[C@]2(OC1=O)C)C
• Title of publication: Kinetically controlled one-pot formation of DEFGH-rings of type B physalins through domino-type transformations.
• Authors of publication: Morita, Masaki; Hirai, Go; Ohkubo, Megumi; Koshino, Hiroyuki; Hashizume, Daisuke; Maruoka, Keiji; Sodeoka, Mikiko
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3434 - 3437
• a: 12.793 ± 0.0002 Å
• b: 9.40847 ± 0.00017 Å
• c: 14.6746 ± 0.0003 Å
• α: 90°
• β: 113.349 ± 0.0007°
• γ: 90°
• Cell volume: 1621.63 ± 0.05 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No