Information card for entry 4110376

Structure parameters

• Formula: C23 H30 N2 O3 S
• Calculated formula: C23 H30 N2 O3 S
• SMILES: S(=O)(=O)(C[C@@]12C(=O)C[C@@H](C1(C)C)CC2)N1Cc2[nH]c3c(c2[C@@H](C1)CC)cccc3
• Title of publication: Highly Enantioselective Synthesis of Tetrahydro-β-Carbolines and Tetrahydro-γ-Carbolines Via Pd-Catalyzed Intramolecular Allylic Alkylation
• Authors of publication: Marco Bandini; Alfonso Melloni; Fabio Piccinelli; Riccardo Sinisi; Simona Tommasi; Achille Umani-Ronchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 1424 - 1425
• a: 8.7131 ± 0.0015 Å
• b: 10.2665 ± 0.0017 Å
• c: 24.621 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2202.4 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No