Information card for entry 7111208

Structure parameters

• Formula: C11 H14 N2 O4
• Calculated formula: C11 H14 N2 O4
• SMILES: O[C@]1([n+]2c(N[C@@]([C@H]1O)(C(=O)[O-])C)cccc2)C.O[C@@]1([n+]2c(N[C@]([C@@H]1O)(C(=O)[O-])C)cccc2)C
• Title of publication: New stereoselective reaction of methylglyoxal with 2-aminopyridine and adenine derivatives: Formation of imino acid-nucleic base derivatives in water under mild conditions
• Authors of publication: Routaboul, Christel; Dumas, Lionel; Gautier-Luneau, Isabelle; Vergne, Jacques; Maurel, Marie-Christine; Décout, Jean-Luc
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 10
• Pages of publication: 1114
• a: 6.645 ± 0.003 Å
• b: 11.323 ± 0.003 Å
• c: 14.54 ± 0.003 Å
• α: 90°
• β: 96.57 ± 0.02°
• γ: 90°
• Cell volume: 1086.8 ± 0.6 ų
• Cell temperature: 273.2 K
• Ambient diffraction temperature: 273.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections: 1.883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.883
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No