Information card for entry 2006014

Structure parameters

• Common name: Substituted βeta\-lactam
• Chemical name: N-(1'-thiophenyl)benzyl-3-phenyl-4-phenoxy-azetidine-2-one
• Formula: C28 H23 N O2 S
• Calculated formula: C28 H23 N O2 S
• SMILES: S([C@H](N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccccc1)c1ccccc1)c1ccccc1.S([C@@H](N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Novel Protective Group in β-Lactam Chemistry: 3-Phenoxy-4-phenyl-<i>N</i>-[α-(phenylthio)benzyl]azetidin-2-one
• Authors of publication: Srirajan, V.; Bhawal, B. M.; Puranik, V. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 358 - 360
• a: 11.813 ± 0.002 Å
• b: 6.41 ± 0.002 Å
• c: 30.552 ± 0.004 Å
• α: 90°
• β: 91.58 ± 0.01°
• γ: 90°
• Cell volume: 2312.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections: 0.2597
• Weighted residual factors for significantly intense reflections: 0.1983
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for significantly intense reflections: 1.039
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No