Information card for entry 2238773

Structure parameters

• Chemical name: 3-(1,3-Diphenylpropan-2-yl)-4-methyl-6-phenylisoxazolo[3,4-<i>d</i>]pyridazin-7(6<i>H</i>)-one
• Formula: C27 H23 N3 O2
• Calculated formula: C27 H23 N3 O2
• SMILES: O=c1n(nc(c2c1noc2C(Cc1ccccc1)Cc1ccccc1)C)c1ccccc1
• Title of publication: 3-(1,3-Diphenylpropan-2-yl)-4-methyl-6-phenylisoxazolo[3,4-<i>d</i>]pyridazin-7(6<i>H</i>)-one
• Authors of publication: Campana, Charles F.; Mirzaei, Joseph; Koerner, Chris; Gates, Christina; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1680 - o1681
• a: 7.5163 ± 0.0004 Å
• b: 9.6774 ± 0.0005 Å
• c: 15.9053 ± 0.0008 Å
• α: 86.798 ± 0.001°
• β: 83.512 ± 0.001°
• γ: 69.385 ± 0.001°
• Cell volume: 1075.75 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No