Information card for entry 2005753

Structure parameters

• Common name: penicillin V benzhydryl ester sulfoxide
• Chemical name: diphenylmethyl 3,3-dimethyl- 7-oxo-6-phenoxyacetamido-4-thia-1-azabicylo[3.2.0] heptane-2-carboxylate-4-oxide monohydrate
• Formula: C29 H30 N2 O7 S
• Calculated formula: C29 H30 N2 O7 S
• SMILES: S1(=O)C([C@@H](N2[C@H]1[C@@H](C2=O)NC(=O)COc1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1)(C)C.O
• Title of publication: Penicillin V Benzhydryl Ester Sulfoxide Monohydrate
• Authors of publication: Yoon, T.-S.; Shin, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3142 - 3144
• a: 9.414 ± 0.001 Å
• b: 10.339 ± 0.002 Å
• c: 14.675 ± 0.002 Å
• α: 90°
• β: 102.1 ± 0.02°
• γ: 90°
• Cell volume: 1396.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.0854
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No