Information card for entry 2210797

Structure parameters

• Chemical name: (8S)-3-(2-Deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentafuranosyl)-3,6,7,8- tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
• Formula: C27 H28 N4 O6
• Calculated formula: C27 H28 N4 O6
• SMILES: O1[C@@H]([C@@H](OC(=O)c2ccc(cc2)C)C[C@H]1n1cnc2[C@@H](O)CNC=Nc12)COC(=O)c1ccc(cc1)C
• Title of publication: (8<i>S</i>)-3-(2-Deoxy-3,5-di-<i>O</i>-<i>p</i>-toluoyl-α-<small>D</small>-<i>erythro</i>-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-<i>d</i>][1,3]diazepin-8-ol
• Authors of publication: Li-Ping Gao; Ping-Dong Wu; Xiu-Rong Hu; Jian-Ming Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4216 - o4218
• a: 10.492 ± 0.002 Å
• b: 12.849 ± 0.003 Å
• c: 18.645 ± 0.005 Å
• α: 90°
• β: 97.949 ± 0.01°
• γ: 90°
• Cell volume: 2489.4 ± 1 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No