Information card for entry 2205179

Structure parameters

• Chemical name: (4S)-4-(Methoxycarbonylmethylaminocarbonyl)-4-(3,4,5- trimethoxybenzamido)butanoic acid
• Formula: C18 H24 N2 O9
• Calculated formula: C18 H24 N2 O9
• SMILES: c1c(c(c(cc1C(=O)NC(CCC(=O)O)C(=O)NCC(=O)OC)OC)OC)OC
• Title of publication: (4<i>S</i>)-4-(Methoxycarbonylmethylaminocarbonyl)-4-(3,4,5-trimethoxybenzamido)butanoic acid
• Authors of publication: Li, Xun; Xu, Wen-Fang; Wu, Ji-Feng; Wang, Jun-Li; Yuan, Yu-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o349 - o351
• a: 27.665 ± 0.009 Å
• b: 5.1444 ± 0.0016 Å
• c: 13.907 ± 0.004 Å
• α: 90°
• β: 98.401 ± 0.005°
• γ: 90°
• Cell volume: 1958 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes