Information card for entry 2243912

Structure parameters

• Chemical name: [Amino({6-[(4-{[amino(iminiumyl)methyl]amino}phenyl)carbonyloxy]naphthalen-2-yl})methylidene]azanium bis(methanesulfonate)
• Formula: C21 H25 N5 O8 S2
• Calculated formula: C21 H25 N5 O8 S2
• SMILES: c1(ccc2cc(ccc2c1)C(=[NH2+])N)OC(=O)c1ccc(cc1)NC(=[NH2+])N.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
• Title of publication: Crystal structure of nafamostat dimesylate
• Authors of publication: Fujii, Isao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• Pages of publication: 999 - 1002
• a: 11.0631 ± 0.0001 Å
• b: 9.7215 ± 0.0001 Å
• c: 21.9271 ± 0.0003 Å
• α: 90°
• β: 96.746 ± 0.001°
• γ: 90°
• Cell volume: 2341.93 ± 0.05 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes