Information card for entry 7113039

Structure parameters

• Formula: C17 H22 N4 O7
• Calculated formula: C17 H22 N4 O7
• SMILES: [C@@]12([C@H]3C([C@@H](CC1)C3)(C)C)[C@H](C2)[NH3+].c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Chiral cyclopropylamines in the synthesis of new ligands; first asymmetric Alkyl-BIAN compounds.
• Authors of publication: Hagar, Mohamed; Ragaini, Fabio; Monticelli, Elena; Caselli, Alessandro; Macchi, Piero; Casati, Nicola
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 33
• Pages of publication: 6153 - 6155
• a: 7.033 ± 0.003 Å
• b: 11.108 ± 0.004 Å
• c: 24.782 ± 0.009 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1936 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No