Information card for entry 7228084

Structure parameters

• Formula: C27 H29 Br N2 O5
• Calculated formula: C27 H29 Br N2 O5
• SMILES: Brc1ccc([C@@H]2N(C(=O)OC(C)(C)C)[C@]32/C(=C/C(=O)OCC)C(=O)N(C3)Cc2ccccc2)cc1.Brc1ccc([C@H]2N(C(=O)OC(C)(C)C)[C@@]32/C(=C/C(=O)OCC)C(=O)N(C3)Cc2ccccc2)cc1
• Title of publication: Facile synthesis of novel spiroheterocycles via diastereoselective aziridination of cyclic enones
• Authors of publication: Yang, Kai-Chuan; Li, Jun-Long; Shen, Xu-Dong; Li, Qiang; Leng, Hai-Jun; Huang, Qian; Zheng, Peng-Kun; Gou, Xiao-Jun; Zhi, Yong-Gang
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 34
• Pages of publication: 21175
• a: 9.8013 ± 0.0003 Å
• b: 11.1877 ± 0.0005 Å
• c: 13.1188 ± 0.0006 Å
• α: 99.051 ± 0.004°
• β: 106.017 ± 0.003°
• γ: 106.133 ± 0.004°
• Cell volume: 1284.88 ± 0.1 ų
• Cell temperature: 150 ± 40 K
• Ambient diffraction temperature: 150 ± 40 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No