Information card for entry 2103672

Structure parameters

• Chemical name: (R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N,N-dimethylamide) monomethylester
• Formula: C21 H21 N O7
• Calculated formula: C21 H21 N O7
• SMILES: C(=O)([C@@H]([C@H](C(=O)N(C)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC
• Title of publication: Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid
• Authors of publication: Rychlewska, Urszula; Warżajtis, Beata
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 415 - 427
• a: 8.127 ± 0.001 Å
• b: 14.109 ± 0.002 Å
• c: 8.733 ± 0.001 Å
• α: 90°
• β: 97.97 ± 0.01°
• γ: 90°
• Cell volume: 991.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes