Information card for entry 4035818

Structure parameters

• Formula: C19 H34 N2 O4
• Calculated formula: C19 H34 N2 O4
• SMILES: N1[C@@H](CCCC21CCC[C@H](N2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Bidirectional Synthesis of Di- tert-butyl (2 S,6 S,8 S)- and (2 R,6 R,8 R)-1,7-Diazaspiro[5.5]undecane-2,8-dicarboxylate and Related Spirodiamines.
• Authors of publication: Almond-Thynne, Joshua; Han, Jiaxu; White, Andrew J. P.; Polyzos, Anastasios; Parsons, Philip J.; Barrett, Anthony G. M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6783 - 6787
• a: 11.1647 ± 0.0007 Å
• b: 11.6691 ± 0.0007 Å
• c: 16.6362 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2167.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No