Information card for entry 7219132

Structure parameters

• Formula: C11 H18 B N O5
• Calculated formula: C11 H18 B N O5
• SMILES: B(O)(O)c1ccccc1.[NH2+]1[C@H](C(=O)[O-])CCC1.O
• Title of publication: On molecular complexes derived from amino acids and nicotinamides in combination with boronic acids
• Authors of publication: Hernández-Paredes, Javier; Olvera-Tapia, Ana L.; Arenas-García, Jenniffer I.; Höpfl, Herbert; Morales-Rojas, Hugo; Herrera-Ruiz, Dea; Gonzaga-Morales, Ana I.; Rodríguez-Fragoso, Lourdes
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5166
• a: 7.6856 ± 0.0014 Å
• b: 5.8462 ± 0.0011 Å
• c: 14.933 ± 0.003 Å
• α: 90°
• β: 103.953 ± 0.003°
• γ: 90°
• Cell volume: 651.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No