Information card for entry 1518463

Structure parameters

• Formula: C21 H21 Br N2 O3 S
• Calculated formula: C21 H21 Br N2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)N2C[C@H]3C([C@@H]4N=C(O[C@]34C2)c2ccccc2)(C)C)cc1.Brc1ccc(S(=O)(=O)N2C[C@@H]3C([C@H]4N=C(O[C@@]34C2)c2ccccc2)(C)C)cc1
• Title of publication: Stereoselective preparation of spiro[4.4] cyclic compounds by the photochemical activation of oxazoles.
• Authors of publication: Arai, Noriyoshi; Mizota, Moe; Ohkuma, Takeshi
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 86 - 89
• a: 8.12 ± 0.0006 Å
• b: 11.101 ± 0.0008 Å
• c: 21.7055 ± 0.0013 Å
• α: 90°
• β: 94.955 ± 0.003°
• γ: 90°
• Cell volume: 1949.2 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No