Information card for entry 4078983

Structure parameters

• Formula: C30 H34 N4 O4
• Calculated formula: C30 H34 N4 O4
• SMILES: c1(ccccn1)[C@@H]1[C@@H](c2c(O)cccc2)N[C@@H](c2ccccn2)[C@H](c2c(O)cccc2)N1.OCC.OCC
• Title of publication: Rapid Access to Substituted Piperazines via Ti(NMe2)4-Mediated C‒C Bond-Making Reactions
• Authors of publication: Chen, Zhou; Wu, Jian; Chen, Yanmei; Li, Lei; Xia, Yuanzhi; Li, Yahong; Liu, Wei; Lei, Tao; Yang, Lijuan; Gao, Dandan; Li, Wu
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6005
• a: 11.9343 ± 0.0011 Å
• b: 5.9347 ± 0.0005 Å
• c: 20.295 ± 0.0018 Å
• α: 90°
• β: 97.229 ± 0.007°
• γ: 90°
• Cell volume: 1426 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.137
• 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