Information card for entry 8102049

Structure parameters

• Chemical name: 2-(3-acetyl-1-(4-bromophenyl)-5-[(R)-4-chlorophenyl]-1,2,4-triazolo-4-yl)- 2-deoxy-1,3,4,6-tetraacetyl-β-D-glucose
• Formula: C30 H31 Br Cl N3 O10
• Calculated formula: C30 H31 Br Cl N3 O10
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)N1[C@@H](c2ccc(cc2)Cl)N(c2ccc(cc2)Br)N=C1C(=O)C)OC(=O)C
• Title of publication: Crystal structure of 2-(3-acetyl-1-(4-bromophenyl)-5-((R)-4-chlorophenyl)- 1,2,4-triazolo-4-yl)-2-deoxy-1,3,4,6-tetraacetyl-β-D-glucose, C~30~H~31~BrClN~3~O~10~
• Authors of publication: Abdel-Jalil, R. J.; Voelter, W.; Maichle-Mössmer, C.; Baqi, Y.; Machulla, H.-J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 463 - 464
• a: 9.9317 ± 0.0008 Å
• b: 11.1822 ± 0.0005 Å
• c: 29.204 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3243.3 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No