Information card for entry 2227493

Structure parameters

• Chemical name: 1'-Acetyl-3-phenyl-6-oxa-4-thia-2-azaspiro[bicyclo[3.2.0]hept-2-ene- 7,3'-indolin]-2'-one
• Formula: C19 H14 N2 O3 S
• Calculated formula: C19 H14 N2 O3 S
• SMILES: S1[C@@H]2O[C@@]3(c4ccccc4N(C3=O)C(=O)C)[C@@H]2N=C1c1ccccc1.S1[C@H]2O[C@]3(c4ccccc4N(C3=O)C(=O)C)[C@H]2N=C1c1ccccc1
• Title of publication: 1'-Acetyl-3-phenyl-6-oxa-4-thia-2-azaspiro[bicyclo[3.2.0]hept-2-ene-7,3'-indolin]-2'-one
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Liu, Yang; Zhang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2257 - o2258
• a: 7.5054 ± 0.0003 Å
• b: 9.4936 ± 0.0003 Å
• c: 11.6359 ± 0.0004 Å
• α: 103.502 ± 0.003°
• β: 91.163 ± 0.003°
• γ: 100.2 ± 0.003°
• Cell volume: 791.79 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.092
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes