Information card for entry 7151782

Structure parameters

• Formula: C31 H32 N3 O4.5
• Calculated formula: C31 H32 N3 O4.5
• SMILES: c1(cccc([C@]23CCCC(=O)N2[C@@H](CO3)c2ccccc2)n1)[C@]12CCCC(=O)N1[C@@H](CO2)c1ccccc1.O
• Title of publication: Highly stereoselective double (R)-phenylglycinol-induced cyclocondensation reactions of symmetric aryl bis(oxoacids).
• Authors of publication: Amat, Mercedes; Arróniz, Carlos; Molins, Elies; Escolano, Carmen; Bosch, Joan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2175 - 2184
• a: 9.102 ± 0.002 Å
• b: 18.341 ± 0.005 Å
• c: 32.012 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5344 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2333
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2595
• Weighted residual factors for all reflections included in the refinement: 0.3356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No