Information card for entry 1518462

Structure parameters

• Formula: C21 H21 Br N2 O3 S
• Calculated formula: C21 H21 Br N2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)N2C[C@@]3(O[C@@H](N=C3)c3ccccc3)[C@H](C2)C(=C)C)cc1.Brc1ccc(S(=O)(=O)N2C[C@]3(O[C@H](N=C3)c3ccccc3)[C@@H](C2)C(=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: 24.0183 ± 0.0013 Å
• b: 11.2598 ± 0.0006 Å
• c: 7.4174 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2005.97 ± 0.19 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No