Information card for entry 2011759

Structure parameters

• Chemical name: 4-[β-D-(tri-O-acetyl)xylopyranosyl)amino-7-carbomethoxy-6-methyl- 5-methyoxy-1H-pyrrolo[3,4-c]pyridin-1,3(2H)-dione
• Formula: C22 H25 N3 O12
• Calculated formula: C22 H25 N3 O12
• SMILES: C1(=O)N(C)C(=O)c2c1c(N[C@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)CO1)nc(OC)c2C(=O)OC
• Title of publication: A unique axially triacetylated xylopyranose structure, methyl 6-methoxy-2-methyl-1,3-dioxo-4-[(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosyl)amino]-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyridine-7-carboxylate
• Authors of publication: Low, John Nicolson; Garcia, Celeste; Melguizo, Manuel; Cobo, Justo; Nogueras, Manuel; Sanchez, Adolfo; Lο'pez, M. Dolores; Light, Mark E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 222 - 224
• a: 30.594 ± 0.006 Å
• b: 10.285 ± 0.002 Å
• c: 7.474 ± 0.001 Å
• α: 90°
• β: 91.07 ± 0.03°
• γ: 90°
• Cell volume: 2351.4 ± 0.7 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No