Information card for entry 1506903

Structure parameters

• Formula: C22 H19 N3 O3
• Calculated formula: C22 H19 N3 O3
• SMILES: O=C1N(C=N[C@]21[C@@H]1C(=O)N(C(=O)[C@@H]1CC2)c1ccccc1)Cc1ccccc1.O=C1N(C=N[C@@]21[C@H]1C(=O)N(C(=O)[C@H]1CC2)c1ccccc1)Cc1ccccc1
• Title of publication: Oxidative rearrangement of imidazoles with dimethyldioxirane.
• Authors of publication: Lovely, Carl J.; Du, Hongwang; He, Yong; Rasika Dias, H. V.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 735 - 738
• a: 16.9447 ± 0.0014 Å
• b: 10.3611 ± 0.0014 Å
• c: 12.0903 ± 0.0015 Å
• α: 90°
• β: 119.267 ± 0.009°
• γ: 90°
• Cell volume: 1851.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No