Information card for entry 7154906

Structure parameters

• Formula: C31 H41 N3 O5 S
• Calculated formula: C31 H41 N3 O5 S
• SMILES: S(=O)(=O)(N1c2c([C@H](N(=O)=O)[C@H]1[C@@H]1CCCC=C1N1CCOCC1)cccc2)c1ccc(cc1)C.C1CCCCC1.S(=O)(=O)(N1c2c([C@@H](N(=O)=O)[C@@H]1[C@H]1CCCC=C1N1CCOCC1)cccc2)c1ccc(cc1)C.C1CCCCC1
• 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: 10.8633 ± 0.0016 Å
• b: 11.9397 ± 0.0018 Å
• c: 12.4101 ± 0.0019 Å
• α: 88.791 ± 0.002°
• β: 73.634 ± 0.002°
• γ: 78.963 ± 0.002°
• Cell volume: 1514.9 ± 0.4 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: 0.0755
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No