Information card for entry 4027882

Structure parameters

• Formula: C19 H23 N3 O6 S
• Calculated formula: C19 H23 N3 O6 S
• SMILES: CC1(C)O[C@H]2[C@@H](COC(=S)n3c4ccccc4nn3)O[C@@H]3OC(O[C@@H]3[C@H]2O1)(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: 9.975 ± 0.005 Å
• b: 6.85 ± 0.005 Å
• c: 15.836 ± 0.005 Å
• α: 90 ± 0.005°
• β: 104.034 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1049.8 ± 1 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: 0.0952
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No