Information card for entry 7154907

Structure parameters

• Formula: C24 H26 N2 O4 S
• Calculated formula: C24 H26 N2 O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@H]([N]#[C])[C@@H]1[C@@H]1C2(OCCO2)CCCC1)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@H]([N]#[C])[C@H]1[C@H]1C2(OCCO2)CCCC1)c1ccc(cc1)C
• Title of publication: Addition of 4-(cyclohex-1-en-1-yl)morpholine on 3-nitroindole: an unprecedented dearomatizing process.
• Authors of publication: Andreini, Manuel; Chapellas, Fabien; Diab, Sonia; Pasturaud, Karine; Piettre, Serge R.; Legros, Julien; Chataigner, Isabelle
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2833 - 2839
• a: 15.3949 ± 0.0014 Å
• b: 9.5101 ± 0.0009 Å
• c: 16.3426 ± 0.0015 Å
• α: 90°
• β: 110.86 ± 0.002°
• γ: 90°
• Cell volume: 2235.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No