Information card for entry 7217073

Structure parameters

• Formula: C28 H27 Br2 F3 N2 O9
• Calculated formula: C28 H27 Br2 F3 N2 O9
• SMILES: Brc1ccc(cc1)[C@@H]1[C@H]([C@@](O)(O[C@H](c2ccc(Br)cc2)C21C(=O)NC(=O)NC2=O)C(F)(F)F)C(=O)OCC.O=C(OCC)C.Brc1ccc(cc1)[C@H]1[C@@H]([C@](O)(O[C@@H](c2ccc(Br)cc2)C21C(=O)NC(=O)NC2=O)C(F)(F)F)C(=O)OCC.O=C(OCC)C
• Title of publication: First synthesis of unexpected functionalized trifluoromethylated 8-oxa-2,4-diazaspiro[5.5]undecanes via one-pot MCRs
• Authors of publication: Li, Jia; Shi, Wei; Yang, WenXin; Kang, ZhangPing; Zhang, Min; Song, LiPing
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 56
• Pages of publication: 29549
• a: 11.7433 ± 0.0005 Å
• b: 12.0617 ± 0.0005 Å
• c: 13.2191 ± 0.0006 Å
• α: 105.995 ± 0.001°
• β: 90.835 ± 0.001°
• γ: 117.259 ± 0.001°
• Cell volume: 1578.17 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No