Information card for entry 2202063

Structure parameters

• Chemical name: 6(R)-Acetoxymethyl-5(S)-acetyl-2(S)-(benzotriazol-1-yl)-5,6-dihydro-2H-pyran
• Formula: C16 H17 N3 O5
• Calculated formula: C16 H17 N3 O5
• SMILES: n1([C@@H]2C=C[C@H](OC(=O)C)[C@@H](COC(=O)C)O2)nnc2ccccc12
• Title of publication: Benzotriazol-1-yl 4,6-di-<i>O</i>-acetyl-2,3-dideoxy-α-<small>D</small>-<i>erythro</i>-hex-2-enpyranoside
• Authors of publication: Low, John Nicolson; Cobo, Justo; López, M. Dolores; Nogueras, Manuel; Sánchez, Adolfo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o334 - o336
• a: 5.5167 ± 0.0003 Å
• b: 17.7388 ± 0.0011 Å
• c: 8.2217 ± 0.0005 Å
• α: 90°
• β: 94.139 ± 0.003°
• γ: 90°
• Cell volume: 802.47 ± 0.08 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.0839
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes