Information card for entry 1540537

Structure parameters

• Formula: C15 H24 N2 O2 S
• Calculated formula: C15 H24 N2 O2 S
• SMILES: S1[C@H]2C(=O)[C@H](N3[C@@H]2C(=O)N(C3(C)C)CCCC)C1(C)C.S1[C@@H]2C(=O)[C@@H](N3[C@H]2C(=O)N(C3(C)C)CCCC)C1(C)C
• Title of publication: Sequential Multicomponent Reactions and a Cu-Mediated Rearrangement: Diastereoselective Synthesis of Tricyclic Ketones.
• Authors of publication: Kröger, Denis; Franz, Max; Schmidtmann, Marc; Martens, Jürgen
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5866 - 5869
• a: 10.9076 ± 0.0008 Å
• b: 6.7702 ± 0.0004 Å
• c: 21.2437 ± 0.0015 Å
• α: 90°
• β: 103.38 ± 0.002°
• γ: 90°
• Cell volume: 1526.19 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No