Information card for entry 4020006

Structure parameters

• Chemical name: 8-Benzyloxycarbonylaminomethyl-1-phenyl-2-thia-6-aza-bicyclo[4.2.0]octan-7-one
• Formula: C21 H22 N2 O3 S
• Calculated formula: C21 H22 N2 O3 S
• Authors of publication: Xu, J. X.; Jiao, Lei; Liang, Yong; Zhang, Shiwei
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 334 - 337
• a: 9.5 ± 0.0019 Å
• b: 10.95 ± 0.002 Å
• c: 11.14 ± 0.002 Å
• α: 62.38 ± 0.03°
• β: 79.77 ± 0.03°
• γ: 80.06 ± 0.03°
• Cell volume: 1005 ± 0.3 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: 0.0927
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No