Information card for entry 7131445

Structure parameters

• Formula: C20 H20 N2 O6
• Calculated formula: C20 H20 N2 O6
• SMILES: c1(ccc([C@H]2[C@H]3C(=O)N(C(=O)[C@H]3[C@](C(=O)OC)(C)N2)c2ccccc2)o1)CO
• Title of publication: Enantioselective transformations of 5-hydroxymethylfurfural <i>via</i> catalytic asymmetric 1,3-dipolar cycloaddition of azomethine ylides.
• Authors of publication: Cristóbal, Christian; Corral, César; Carretero, Juan C.; Ribagorda, Maria; Adrio, Javier
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 29
• Pages of publication: 4336 - 4339
• a: 6.5537 ± 0.0002 Å
• b: 14.9106 ± 0.0004 Å
• c: 18.4935 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1807.18 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0283
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No