Information card for entry 1559637

Structure parameters

• Formula: C32 H33 N3 O2 S
• Calculated formula: C32 H33 N3 O2 S
• SMILES: S(=O)(=O)(N[C@@H]1c2cc(C)ccc2N2CCN(c3ccc(C)cc3)C[C@@]12c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N[C@H]1c2cc(C)ccc2N2CCN(c3ccc(C)cc3)C[C@]12c1ccccc1)c1ccc(C)cc1
• Title of publication: Regiodivergent synthesis of pyrazino-indolines <i>vs.</i> triazocines <i>via</i> α-imino carbenes addition to imidazolidines.
• Authors of publication: Guarnieri-Ibáñez, Alejandro; de Aguirre, Adiran; Besnard, Céline; Poblador-Bahamonde, Amalia I; Lacour, Jérôme
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1479 - 1485
• a: 10.9678 ± 0.0003 Å
• b: 15.3212 ± 0.0004 Å
• c: 17.9064 ± 0.0005 Å
• α: 111.225 ± 0.003°
• β: 98.183 ± 0.003°
• γ: 98.485 ± 0.003°
• Cell volume: 2710.92 ± 0.15 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 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: 0.048
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No