Information card for entry 1504523

Structure parameters

• Common name: BMC-J-40
• Chemical name: BMC-J-40
• Formula: C21 H26 N2 O4 S
• Calculated formula: C21 H26 N2 O4 S
• SMILES: S(=O)(=O)(N1C[C@@H](N([C@H](C1)C)C(=O)OCc1ccccc1)C)c1ccc(C)cc1
• Title of publication: Synthesis of 2,6-disubstituted piperazines by a diastereoselective palladium-catalyzed hydroamination reaction.
• Authors of publication: Cochran, Brian M.; Michael, Forrest E.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 329 - 332
• a: 8.4058 ± 0.0002 Å
• b: 10.1945 ± 0.0004 Å
• c: 12.1967 ± 0.0004 Å
• α: 90°
• β: 106.558 ± 0.002°
• γ: 90°
• Cell volume: 1001.83 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No