Information card for entry 4027880

Structure parameters

• Formula: C23 H23 N3 O6 S
• Calculated formula: C23 H23 N3 O6 S
• SMILES: S=C1OC[C@@](n2nnc3c2cccc3)(O1)[C@H]1O[C@@H]2OC(O[C@@H]2[C@H]1OCc1ccccc1)(C)C
• 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: 6.9982 ± 0.0012 Å
• b: 13.753 ± 0.004 Å
• c: 24.403 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2348.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No