Information card for entry 4032404

Structure parameters

• Formula: C35 H35 Br N2 O7
• Calculated formula: C35 H35 Br N2 O7
• SMILES: Brc1ccc(N2[C@@]3(O[C@@H](N([C@@H]3C3=C2CC(CC3=O)(C)C)CCC(=O)O)C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Brc1ccc(N2[C@]3(O[C@H](N([C@H]3C3=C2CC(CC3=O)(C)C)CCC(=O)O)C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• Title of publication: Synthesis of Diastereoenriched Oxazolo[5,4-b]indoles via Catalyst-Free Multicomponent Bicyclizations.
• Authors of publication: Wang, Lu; Shi, Li-Xia; Liu, Lu; Li, Zhuo-Xuan; Xu, Ting; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3605 - 3611
• a: 14.0787 ± 0.0013 Å
• b: 16.1044 ± 0.0014 Å
• c: 14.3694 ± 0.0012 Å
• α: 90°
• β: 94.455 ± 0.001°
• γ: 90°
• Cell volume: 3248.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No