Information card for entry 2211731

Structure parameters

• Chemical name: Benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)- 3-morpholinobut-2-enoate
• Formula: C32 H31 N3 O4 S
• Calculated formula: C32 H31 N3 O4 S
• SMILES: S1[C@H]2N(C(=O)[C@H]2N=C1Cc1ccccc1)[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)[C@H](N1CCOCC1)C
• Title of publication: Benzhydryl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-morpholinobut-2-enoate
• Authors of publication: Fu, De-Cai; Sun, Feng-Xia; Liu, Qian; Chen, Jin-Ping; Zhang, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o264 - o265
• a: 8.648 ± 0.003 Å
• b: 12.278 ± 0.004 Å
• c: 26.246 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2786.8 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes