Information card for entry 1506609

Structure parameters

• Formula: C14 H14 I N O
• Calculated formula: C14 H14 I N O
• SMILES: Ic1cc2c([nH]cc2[C@@H]2[C@H](CCC2)C=O)cc1
• Title of publication: Enantioselective synthesis of a highly potent selective serotonin reuptake inhibitor. An application of imidazolidinone catalysis to the alkylation of indoles with an alpha,beta-disubstituted alpha,beta-unsaturated aldehyde.
• Authors of publication: King, H. Dalton; Meng, Zhaoxing; Denhart, Derek; Mattson, Ronald; Kimura, Roy; Wu, Dedong; Gao, Qi; Macor, John E.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3437 - 3440
• a: 7.1606 ± 0.0001 Å
• b: 8.5952 ± 0.0001 Å
• c: 11.1713 ± 0.0001 Å
• α: 90°
• β: 103.787 ± 0.001°
• γ: 90°
• Cell volume: 667.748 ± 0.014 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No