Information card for entry 8102228

Structure parameters

• Chemical name: 2-aminopyridinium norcantharidate
• Formula: C13 H16 N2 O5
• Calculated formula: C13 H16 N2 O5
• SMILES: Nc1[nH+]cccc1.OC(=O)[C@@H]1[C@@H]([C@@H]2O[C@H]1CC2)C(=O)[O-]
• Title of publication: Crystal structure of 2-aminopyridinium norcantharidate, (C~5~H~7~N~2~) (C~8~H~9~O~5~)
• Authors of publication: Lin, Qiu-Yue; Zhu, Wen-Zhong; Cheng, Jian-Ping; Su, Hong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 445 - 446
• a: 19.449 ± 0.004 Å
• b: 11.156 ± 0.002 Å
• c: 13.09 ± 0.003 Å
• α: 90°
• β: 110.71 ± 0.03°
• γ: 90°
• Cell volume: 2656.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No