Information card for entry 4025645

Structure parameters

• Formula: C24 H28 Cl N O2
• Calculated formula: C24 H28 Cl N O2
• SMILES: Cl[C@H]([C@H]1N(C(=O)[C@H]1OCc1ccccc1)C1CCCCC1)Cc1ccccc1
• Title of publication: Stereoselective Synthesis of Chiral 4-(1-Chloroalkyl)-β-Lactams Starting from Amino Acids and Their Transformation into Functionalized Chiral Azetidines and Pyrrolidines
• Authors of publication: Stijn Dekeukeleire; Matthias D'hooghe; Karl Wilhelm Törnroos; Norbert De Kimpe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5934 - 5940
• a: 26.5869 ± 0.0012 Å
• b: 5.4737 ± 0.0003 Å
• c: 14.5005 ± 0.0007 Å
• α: 90°
• β: 95.769 ± 0.001°
• γ: 90°
• Cell volume: 2099.55 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No