Information card for entry 4027883

Structure parameters

• Formula: C19 H23 N O6 S
• Calculated formula: C19 H23 N O6 S
• SMILES: s1c2c(nc1OC[C@H]1O[C@@H]3OC(O[C@@H]3[C@H]3OC(O[C@@H]13)(C)C)(C)C)cccc2
• Title of publication: Synthesis of Glycoconjugate Benzothiazoles via Cleavage of Benzotriazole Ring
• Authors of publication: Dhananjay Kumar; Amrita Mishra; Bhuwan B. Mishra; Subrato Bhattacharya; Vinod K. Tiwari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 899 - 909
• a: 5.9102 ± 0.0011 Å
• b: 19.665 ± 0.003 Å
• c: 16.793 ± 0.003 Å
• α: 90°
• β: 91.701 ± 0.017°
• γ: 90°
• Cell volume: 1950.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1855
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No