Information card for entry 4027010

Structure parameters

• Formula: C8 H13 Cl N O8
• Calculated formula: C8 H13 Cl N O8
• 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: 7.871 ± 0.002 Å
• b: 8.087 ± 0.003 Å
• c: 10.307 ± 0.004 Å
• α: 72.08 ± 0.03°
• β: 67.16 ± 0.03°
• γ: 76.62 ± 0.02°
• Cell volume: 570.6 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No