Information card for entry 2200789

Structure parameters

• Chemical name: (4R,5R)-2-(N-Methyl-benzylamino)-3-nitro-4-(1',2',3',4',5'-penta-O-acetyl-D- manno-pentitol-1-yl)-5-phenyl-5-phenylcarbamoyl-4,5-dihydrothiophene
• Formula: C40 H43 N3 O13 S
• Calculated formula: C40 H43 N3 O13 S
• SMILES: S1[C@H](N(C)Cc2ccccc2)[C@@H](N(=O)=O)[C@@H]([C@]1(C(=O)Nc1ccccc1)c1ccccc1)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C
• Title of publication: (4<i>R</i>,5<i>R</i>)-2-(<i>N</i>-Methyl-benzylamino)-3-nitro-4-(1',2',3',4',5'-penta-<i>O</i>-acetyl-<small>D</small>-<i>manno</i>-pentitol-1-yl)-5-phenyl-5-phenylcarbamoyl-4,5-dihydrothiophene at 150K
• Authors of publication: Diánez, María Jesús; Estrada, María Dolores; López-Castro, Amparo; Pérez-Garrido, Simeón
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1255 - o1257
• a: 15.575 ± 0.003 Å
• b: 10.434 ± 0.008 Å
• c: 12.217 ± 0.003 Å
• α: 90°
• β: 94.65 ± 0.01°
• γ: 90°
• Cell volume: 1978.8 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes