Information card for entry 2010071

Structure parameters

• Chemical name: 3-butyl-1-{[2,2,2',2'-tetramethyl-4,4'-bi(1,3- dioxolanyl)-5-yl]-1,3-dithian-2-ylmethyl}-4-[1-methyl-(Z)-styryl]azetidin-2-one
• Formula: C31 H45 N O5 S2
• Calculated formula: C31 H45 N O5 S2
• SMILES: CCCC[C@@H]1C(=O)N([C@@H]1/C(=C\c1ccccc1)C)[C@H]([C@H]1OC(O[C@@H]1[C@H]1COC(O1)(C)C)(C)C)C1SCCCS1
• 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: 10.77 ± 0.007 Å
• b: 14.355 ± 0.01 Å
• c: 20.69 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3199 ± 4 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: 0.052
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for significantly intense reflections: 0.62
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No