Information card for entry 2010069

Structure parameters

• Chemical name: 2-[2-oxo-4-(E)-styryl-N-{[2,2,2',2'-tetramethyl-4,4'-bi(1,3- dioxolanyl)-5-yl]-1,3-dithian-2-ylmethyl}-azetidin-3-yl]isoindol-1,3-dione
• Formula: C38 H46 N2 O9 S2
• Calculated formula: C38 H46 N2 O9 S2
• SMILES: O=C1N([C@H]([C@H]2OC(O[C@@H]2[C@H]2COC(O2)(C)C)(C)C)C2SCCCS2)[C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)/C=C/c1ccccc1.CCOC(=O)C
• Title of publication: Three 1,3,4-trisubstituted β-lactam antibiotics
• Authors of publication: Chiaroni, Angèle; Riche, Claude; Anaya, Josefa; Gateau-Olesker, Alice; Géro, Stephan D.; Hernando, José I.M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1474 - 1480
• a: 9.518 ± 0.008 Å
• b: 16.941 ± 0.012 Å
• c: 24.261 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3912 ± 5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 0.95
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No