Information card for entry 1559635

Structure parameters

• Formula: C31 H30 N4 O5 S
• Calculated formula: C31 H30 N4 O5 S
• 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: 10.14023 ± 0.00008 Å
• b: 15.89219 ± 0.0001 Å
• c: 18.23835 ± 0.00015 Å
• α: 90°
• β: 105.522 ± 0.0008°
• γ: 90°
• Cell volume: 2831.92 ± 0.04 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 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: 0.0438
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No