Information card for entry 2008586

Structure parameters

• Chemical name: 1-(2R,3R)-5-(N-benzyl-N-methylamino)-2-[N-(4-methoxyphenyl)carbamoyl]-4-nitro-2-phenyl-2,3-dihydro-3-thienyl]-1,2,3,4,5-penta-O-acetyl-D-manno-pentitol
• Formula: C41 H45 N3 O14 S
• Calculated formula: C41 H45 N3 O14 S
• SMILES: S1[C@@]([C@H](C(N(=O)=O)=C1N(C)Cc1ccccc1)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)(C(=O)Nc1ccc(OC)cc1)c1ccccc1
• Title of publication: Study of a diastereoisomeric dihydrothiophene derivative at 150K
• Authors of publication: María Jesús Diánez; María Dolores Estrada; Amparo López-Castro; Simeón Pérez-Garrido
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 1020 - 1023
• a: 15.67 ± 0.004 Å
• b: 10.556 ± 0.002 Å
• c: 12.258 ± 0.004 Å
• α: 90°
• β: 96.1 ± 0.01°
• γ: 90°
• Cell volume: 2016.1 ± 0.9 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.047
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.119
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No