Information card for entry 4036167

Structure parameters

• Formula: C12 H21 N O3 S
• Calculated formula: C12 H21 N O3 S
• SMILES: S(=O)(N[C@@H]1CCC21CC(C2)C(=O)O)C(C)(C)C
• Title of publication: Synthesis and structural analysis of angular monoprotected diamines based on spiro[3.3]heptane scaffold.
• Authors of publication: Chernykh, Anton V.; Radchenko, Dmytro S.; Grygorenko, Oleksandr O.; Daniliuc, Constantin G.; Volochnyuk, Dmitriy M.; Komarov, Igor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3974 - 3981
• a: 6.4701 ± 0.0009 Å
• b: 8.3119 ± 0.001 Å
• c: 13.054 ± 0.002 Å
• α: 90°
• β: 93.313 ± 0.005°
• γ: 90°
• Cell volume: 700.86 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No