Information card for entry 2231684

Structure parameters

• Chemical name: 2-{Hydroxy[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl}acrylonitrile
• Formula: C20 H18 N2 O3
• Calculated formula: C20 H18 N2 O3
• SMILES: c1cc(ccc1)[C@H]1[C@H]([C@H](C(=C)C#N)O)N(C1=O)c1ccc(cc1)OC.c1cc(ccc1)[C@@H]1[C@@H]([C@@H](C(=C)C#N)O)N(C1=O)c1ccc(cc1)OC
• Title of publication: 2-{Hydroxy[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl}acrylonitrile
• Authors of publication: Prasanna, C. M. Sai; Sethusankar, K.; Rajesh, R.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2340
• a: 9.9694 ± 0.0003 Å
• b: 19.8196 ± 0.0006 Å
• c: 9.6013 ± 0.0003 Å
• α: 90°
• β: 112.718 ± 0.001°
• γ: 90°
• Cell volume: 1749.93 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes