Information card for entry 2204824

Structure parameters

• Common name: 3-[2-Methoxy-5-(1-phenylethyl)phenyl]-2,5-diphenyl tetrahydro-4-isoxazolyl(2-thienyl)methanone
• Chemical name: 3-[2-Methoxy-5-(1-phenylethyl)phenyl]-2,5-diphenyl tetrahydro-4-isoxazolyl(2-thienyl)methanone
• Formula: C36 H33 N O3 S
• Calculated formula: C36 H33 N O3 S
• SMILES: c1ccc(C(=O)[C@H]2[C@H](c3ccccc3)ON([C@@H]2c2cc(ccc2OC)C(C)(C)c2ccccc2)c2ccccc2)s1.c1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)ON([C@H]2c2cc(ccc2OC)C(C)(C)c2ccccc2)c2ccccc2)s1
• Title of publication: {3-[2-Methoxy-5-(1-methyl-1-phenylethyl)phenyl]-2,5-diphenyl-1,2,3,4-tetrahydro-4-isoxazol-4-yl}(2-thienyl)methanone
• Authors of publication: Sridharan, V.; Pon Saravanakumar, S.; Muthusubramanian, S.; Anitha, K.; Sridhar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2503 - o2505
• a: 19.712 ± 0.003 Å
• b: 9.823 ± 0.003 Å
• c: 15.805 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3060.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes