Information card for entry 1502326

Structure parameters

• Formula: C17 H14 O8
• Calculated formula: C17 H14 O8
• SMILES: Oc1cc(cc2OC3(OC(=O)c12)C(=CC(=CC3=O)OC)C(=O)OC)C
• Title of publication: Syntheses of chloroisosulochrin and isosulochrin and biomimetic elaboration to maldoxin, maldoxone, dihydromaldoxin, and dechlorodihydromaldoxin.
• Authors of publication: Yu, Min; Snider, Barry B.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4224 - 4227
• a: 8.1082 ± 0.0003 Å
• b: 8.129 ± 0.0003 Å
• c: 12.9822 ± 0.0005 Å
• α: 79.872 ± 0.002°
• β: 85.732 ± 0.002°
• γ: 61.496 ± 0.002°
• Cell volume: 740.19 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No