Information card for entry 7153993

Structure parameters

• Chemical name: (4S,5R,6S,7R)-7-methyl-3-p-tolyl-4,5,6,7-tetrahydro-[1,2,3]triazolo[1,5-a] pyridine-4,5,6-triol
• Formula: C14 H17 N3 O3
• Calculated formula: C14 H17 N3 O3
• SMILES: c12[C@@H]([C@@H]([C@H]([C@@H](C)n2nnc1c1ccc(cc1)C)O)O)O
• Title of publication: Synthesis of l-rhamnose derived chiral bicyclic triazoles as novel sodium-glucose transporter (SGLT) inhibitors.
• Authors of publication: Putapatri, Siddamal Reddy; Kanwal, Abhinav; Sridhar, Balasubramanian; Banerjee, Sanjay K.; Kantevari, Srinivas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 42
• Pages of publication: 8415 - 8421
• a: 7.555 ± 0.0005 Å
• b: 11.987 ± 0.0008 Å
• c: 15.0918 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1366.74 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No