Information card for entry 7152759

Structure parameters

• Formula: C31 H22 O7 S
• Calculated formula: C31 H22 O7 S
• SMILES: c12oc(=O)c(c(O)c1cccc2)C1c2c3ccccc3ccc2Oc2c3ccccc3oc(=O)c12.S(=O)(C)C
• Title of publication: A diastereoselective synthesis of pyrano fused coumarins via organocatalytic three-component reaction.
• Authors of publication: Ahadi, Somayeh; Zolghadr, Mahdi; Khavasi, Hamid Reza; Bazgir, Ayoob
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 279 - 286
• a: 10.399 ± 0.003 Å
• b: 11.235 ± 0.003 Å
• c: 13.089 ± 0.003 Å
• α: 107.753 ± 0.019°
• β: 101.4 ± 0.02°
• γ: 110.87 ± 0.02°
• Cell volume: 1277.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2709
• Residual factor for significantly intense reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No