Information card for entry 4032443

Structure parameters

• Common name: AM-161206
• Formula: C23 H20 Br N O3 S2
• Calculated formula: C23 H20 Br N O3 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)[C@H]1N=C(O[C@@H]1c1ccc(cc1)Br)Sc1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[C@@H]1N=C(O[C@H]1c1ccc(cc1)Br)Sc1ccc(cc1)C
• Title of publication: Development of a One-Pot Synthetic Method for Multifunctional Oxazole Derivatives Using Isocyanide Dichloride.
• Authors of publication: Soeta, Takahiro; Matsumoto, Akihiro; Sakata, Yoko; Ukaji, Yutaka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 15.1665 ± 0.0015 Å
• b: 20.999 ± 0.002 Å
• c: 6.8761 ± 0.0007 Å
• α: 90°
• β: 93.678 ± 0.002°
• γ: 90°
• Cell volume: 2185.4 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No