Information card for entry 2221884

Structure parameters

• Chemical name: Dimethyl [(4-fluorophenyl)(6-methoxybenzothiazol-2-ylamino)methyl]phosphonate
• Formula: C17 H18 F N2 O4 P S
• Calculated formula: C17 H18 F N2 O4 P S
• SMILES: s1c(nc2c1cc(cc2)OC)NC(P(=O)(OC)OC)c1ccc(cc1)F
• Title of publication: Dimethyl [(4-fluorophenyl)(6-methoxybenzothiazol-2-ylamino)methyl]phosphonate
• Authors of publication: Hong, Yan-Ping; Song, Bao-An; Shangguan, Xin-Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1199 - o1200
• a: 19.761 ± 0.005 Å
• b: 15.781 ± 0.004 Å
• c: 14.395 ± 0.004 Å
• α: 90°
• β: 122.109 ± 0.003°
• γ: 90°
• Cell volume: 3802.4 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes