Information card for entry 4032279

Structure parameters

• Formula: C23 H23 N O5 S
• Calculated formula: C23 H23 N O5 S
• SMILES: S(=O)(=O)(n1c2ccccc2c2c1C[C@@]1([C@@]2(O)CCC1)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(n1c2ccccc2c2c1C[C@]1([C@]2(O)CCC1)C(=O)OC)c1ccc(cc1)C
• Title of publication: Atom-Economic Synthesis of Pentaleno[2,1-b]indoles via Tandem Cyclization of Alkynones Initiated by Aminopalladation.
• Authors of publication: Chen, Junjie; Han, Xiuling; Lu, Xiyan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 1977 - 1985
• a: 11.195 ± 0.002 Å
• b: 12.865 ± 0.003 Å
• c: 15.664 ± 0.003 Å
• α: 102.232 ± 0.004°
• β: 93.783 ± 0.005°
• γ: 110.067 ± 0.004°
• Cell volume: 2047.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No