Information card for entry 4021417

Structure parameters

• Common name: [1,5]benzothiazepine-derived beta-lactam derivative
• Chemical name: [1,5]benzothiazepine-derived beta-lactam derivative
• Formula: C32 H27 N O3 S2
• Calculated formula: C32 H27 N O3 S2
• SMILES: S1[C@H](C[C@@]2(N(C(=O)[C@]2(Sc2ccccc2)C(=O)OCC)c2c1cccc2)c1ccccc1)c1ccccc1.S1[C@@H](C[C@]2(N(C(=O)[C@@]2(Sc2ccccc2)C(=O)OCC)c2c1cccc2)c1ccccc1)c1ccccc1
• Title of publication: A Versatile Method for the Synthesis of 3-Alkoxycarbonyl β-Lactam Derivatives
• Authors of publication: Lei Jiao; Qianfeng Zhang; Yong Liang; Shiwei Zhang; Jiaxi Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 815 - 818
• a: 7.7629 ± 0.0016 Å
• b: 8.5948 ± 0.0017 Å
• c: 21.728 ± 0.004 Å
• α: 81.54 ± 0.03°
• β: 85.9 ± 0.03°
• γ: 73.88 ± 0.03°
• Cell volume: 1376.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No