Information card for entry 2214301

Structure parameters

• Chemical name: (3S,4S)-1-Benzhydryl-4-[(R)-2,2-dimethyl-1,3- dioxolan-4-yl]-3-[(S)-1-hydroxyethyl]-2-azetidinone
• Formula: C23 H27 N O4
• Calculated formula: C23 H27 N O4
• SMILES: O=C1N([C@@H]([C@H]1[C@@H](O)C)[C@H]1OC(OC1)(C)C)C(c1ccccc1)c1ccccc1
• Title of publication: (3<i>S</i>,4<i>S</i>)-1-Benzhydryl-4-[(<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(<i>S</i>)-1-hydroxyethyl]azetidin-2-one
• Authors of publication: Hao Zhang; Fen-Er Chen; Min-Qin Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3099 - o3099
• a: 10.72 ± 0.004 Å
• b: 9.192 ± 0.004 Å
• c: 10.819 ± 0.004 Å
• α: 90°
• β: 90.89 ± 0.005°
• γ: 90°
• Cell volume: 1066 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes