Information card for entry 4027009

Structure parameters

• Formula: C22 H32 Cl2 N4 O14
• Calculated formula: C22 H34 Cl2 N4 O14
• SMILES: Oc1c(occc1=O)CN1CC[NH+](CCN(CC[NH+](CC1)C)Cc1occc(=O)c1O)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, Basicity, Structural Characterization, and Biochemical Properties of Two [(3-Hydroxy-4-pyron-2-yl)methyl]amine Derivatives Showing Antineoplastic Features.
• Authors of publication: Stefano Amatori; Gianluca Ambrosi; Mirco Fanelli; Mauro Formica; Vieri Fusi; Luca Giorgi; Eleonora Macedi; Mauro Micheloni; Paola Paoli; Roberto Pontellini; Patrizia Rossi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2207 - 2218
• a: 12.0642 ± 0.0006 Å
• b: 12.2497 ± 0.0008 Å
• c: 18.74 ± 0.001 Å
• α: 90°
• β: 94.866 ± 0.005°
• γ: 90°
• Cell volume: 2759.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.082
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No