Information card for entry 2208476

Structure parameters

• Chemical name: Ethyl 4-{5-[1-(hydroxymethyl)ethylaminocarbonyl]-1,3-benzodioxol-4-yl}-7-methoxy- 3-benzodioxole-5-carboxylate
• Formula: C23 H25 N O10
• Calculated formula: C23 H25 N O10
• SMILES: O1COc2c(c(cc(OC)c12)C(=O)OCC)c1c2OCOc2c(OC)cc1C(=O)N[C@H](C)CO
• Title of publication: Ethyl 4-{5-[1-(hydroxymethyl)ethylaminocarbonyl]-1,3-benzodioxol-4-yl}-7-methoxy-3-benzodioxole-5-carboxylate
• Authors of publication: Xiu-Xiang Qi; Ji-Shuan Suo; Li-Min Wang; Xiao-He Guo; Sen-Xiang Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1269 - o1270
• a: 9.0277 ± 0.0015 Å
• b: 14.185 ± 0.002 Å
• c: 9.7695 ± 0.0017 Å
• α: 90°
• β: 114.266 ± 0.003°
• γ: 90°
• Cell volume: 1140.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes