Information card for entry 4036593

Structure parameters

• Formula: C139 H188 N8 O43
• Calculated formula: C139 H188 N8 O43
• Title of publication: The Synthesis of Methyl-Substituted Spirocyclic Piperidine-Azetidine (2,7-Diazaspiro[3.5]nonane) and Spirocyclic Piperidine-Pyrrolidine (2,8-Diazaspiro[4.5]decane) Ring Systems.
• Authors of publication: Smith, Aaron C.; Cabral, Shawn; Kung, Daniel W.; Rose, Colin R.; Southers, James A.; García-Irizarry, Carmen N; Damon, David B.; Bagley, Scott W.; Griffith, David A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3509 - 3519
• a: 19.8195 ± 0.0007 Å
• b: 22.8286 ± 0.0008 Å
• c: 7.8633 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3557.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No