Information card for entry 4026208

Structure parameters

• Formula: C15 H24 N2 O S
• Calculated formula: C15 H24 N2 O S
• SMILES: S(=O)(N([C@H]1c2c(NC)cccc2CC1)C)C(C)(C)C
• Title of publication: Asymmetric Synthesis of 1,3-Diamines. II: Diastereoselective Reduction of Atropisomeric N-tert-Butanesulfinylketimines
• Authors of publication: Marina Martjuga; Sergey Belyakov; Edvards Liepinsh; Edgars Suna
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2635 - 2647
• a: 5.9363 ± 0.0002 Å
• b: 7.4643 ± 0.0003 Å
• c: 17.4672 ± 0.0009 Å
• α: 90°
• β: 96.8255 ± 0.0014°
• γ: 90°
• Cell volume: 768.49 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes