Information card for entry 2233981

Structure parameters

• Common name: <i>N</i>-{2-[2,3-bis(methoxycarbonyl)guanido]-5-(phenylthio)phenyl}-\ 2-methoxyacetamide
• Chemical name: Methyl <i>N</i>-({[2-(2-methoxyacetamido)-4- (phenylsulfanyl)phenyl]amino}[(methoxycarbonyl)imino]methyl)carbamate
• Formula: C20 H22 N4 O6 S
• Calculated formula: C20 H22 N4 O6 S
• SMILES: S(c1cc(NC(=O)COC)c(N/C(=N/C(=O)OC)NC(=O)OC)cc1)c1ccccc1
• Title of publication: Methyl <i>N</i>-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]amino}[(methoxycarbonyl)imino]methyl)carbamate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Divya, K.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o581 - o582
• a: 10.6975 ± 0.0007 Å
• b: 10.6921 ± 0.0007 Å
• c: 18.3732 ± 0.0013 Å
• α: 90°
• β: 91.068 ± 0.001°
• γ: 90°
• Cell volume: 2101.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes