Information card for entry 2312532

Structure parameters

• Common name: Methyl β-chitobioside methanol monosolvate
• Chemical name: Methyl 2-acetamido-2-deoxy-β-<i>D</i>-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-β-<i>D</i>-glucopyranoside methanol monosolvate
• Formula: C18 H34 N2 O12
• Calculated formula: C18 H34 N2 O12
• Title of publication: Conformational disorder in the crystal structure of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranoside (methyl β-chitobioside) methanol monosolvate.
• Authors of publication: Shit, Pradip; Tetrault, Timothy; Zhang, Wenhui; Yoon, Mi Kyung; Oliver, Allen G.; Serianni, Anthony S.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 331 - 336
• a: 4.7599 ± 0.0001 Å
• b: 14.3223 ± 0.0005 Å
• c: 16.6515 ± 0.0005 Å
• α: 90°
• β: 90.022 ± 0.002°
• γ: 90°
• Cell volume: 1135.18 ± 0.06 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 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: 0.0316
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes