Information card for entry 1511902

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S(=O)(=O)(N1CC(=C)[C@@]2(Cc3ccccc3[C@H]12)CO)c1ccc(cc1)C
• Title of publication: Pd-catalyzed tandem sp2-sp3 coupling reactions of chiral stannolanes: an efficient preparation of optically active tetrahydrobenz[f]isoindoles.
• Authors of publication: Kamimura, Akio; So, Masahiro; Ishikawa, Shingo; Uno, Hidemitsu
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1402 - 1405
• a: 7.062 ± 0.003 Å
• b: 9.027 ± 0.004 Å
• c: 13.891 ± 0.007 Å
• α: 90°
• β: 101.281 ± 0.006°
• γ: 90°
• Cell volume: 868.4 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0367
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No