Information card for entry 8103381

Structure parameters

• Common name: KN-93 phosphate salt methanolate
• Chemical name: N-(2-{[[(2E)-3-(4-chlorophenyl)-2-propenyl](methyl)amino]methyl}phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate salt methanolate
• Formula: C27 H36 Cl N2 O9 P S
• Calculated formula: C27 H36 Cl N2 O9 P S
• SMILES: P(=O)(O)(O)[O-].S(=O)(=O)(N(CCO)c1c(C[NH+](C)C/C=C/c2ccc(Cl)cc2)cccc1)c1ccc(OC)cc1.OC
• Title of publication: Crystal structure of N-(2-{[(2E)-3-(4-chlorophenyl)-2-propenyl]-(methyl)ammonio}methylphenyl)-N-(2-hydroxyethyl)- 4-methoxybenzenesulfonamide dihydrogen phosphate — methanol (1:1), [C26H30ClN2SO4][H2PO4] · CH4O
• Authors of publication: Sabino Maggi; Giuseppe Chita; Claudio Bruno; Angelo Lovece; Giovanni Lentini
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 220
• a: 36.495 ± 0.003 Å
• b: 8.5574 ± 0.0004 Å
• c: 20.487 ± 0.004 Å
• α: 90°
• β: 101.177 ± 0.015°
• γ: 90°
• Cell volume: 6276.8 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No