Information card for entry 2216031

Structure parameters

• Chemical name: Dimethyl [(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-ylamino)phenylmethyl]phosphonate
• Formula: C16 H21 N2 O5 P S
• Calculated formula: C16 H21 N2 O5 P S
• SMILES: COP(=O)(C(c1ccccc1)Nc1nc(c(C(=O)OCC)s1)C)OC
• Title of publication: Dimethyl [(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-ylamino)phenylmethyl]phosphonate
• Authors of publication: Di-Fan Xu; Xiao-Kou Liu; Hong-Wu He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4392 - o4392
• a: 8.1821 ± 0.0004 Å
• b: 9.9884 ± 0.0005 Å
• c: 11.9142 ± 0.0006 Å
• α: 98.249 ± 0.001°
• β: 103.299 ± 0.001°
• γ: 95.618 ± 0.001°
• Cell volume: 929.08 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes