Information card for entry 1550677

Structure parameters

• Formula: C20 H30 F3 N O3 S
• Calculated formula: C20 H30 F3 N O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.N1(C(c2ccc(cc2)CC)C(C)(C)CC1(C)C)C(C)C
• Title of publication: Direct Access to 2-Aryl Substituted Pyrrolinium Salts for Carbon Centre Based Radicals without Pyrrolidine-2-Ylidene alias cyclic(Alkyl)(Amino)Carbene (CAAC) as a Precursor
• Authors of publication: Mandal, Debdeep; Sobottka, Sebastian; Dolai, Ramapada; Maiti, Avijit; Dhara, Debabrata; Kalita, Pankaj; Narayanan, Ramakirushnan Surya; Chandrasekhar, Vadapalli; Sarkar, Biprajit; Jana, Anukul
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 33.4373 ± 0.0011 Å
• b: 8.2621 ± 0.0002 Å
• c: 15.8008 ± 0.0006 Å
• α: 90°
• β: 93.54 ± 0.003°
• γ: 90°
• Cell volume: 4356.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No