Information card for entry 2212454

Structure parameters

• Chemical name: Benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)- 3-hydroxybut-2-enoate
• Formula: C28 H24 N2 O4 S
• Calculated formula: C28 H24 N2 O4 S
• SMILES: CC(=C(\N1C(=O)[C@@H]2[C@H]1SC(=N2)Cc1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1)/O
• Title of publication: Benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-hydroxybut-2-enoate
• Authors of publication: Fu, De-Cai; Sun, Feng-Xia; Chen, Jin-Ping; Liu, Qian; Zhang, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1220 - o1221
• a: 14.1146 ± 0.0012 Å
• b: 11.4794 ± 0.001 Å
• c: 16.0864 ± 0.0016 Å
• α: 90°
• β: 111.765 ± 0.003°
• γ: 90°
• Cell volume: 2420.6 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes