Information card for entry 7160420

Structure parameters

• Formula: C19 H19 N3 O4
• Calculated formula: C19 H19 N3 O4
• Title of publication: Construction of multi-functionalized carbon chains by Ni-catalyzed carbosulfonylation of butadiene.
• Authors of publication: Liu, Yan; Zhang, Xiang-Xin; Li, Xue-Ting; Xu, Su-Yang; Ji, Ding-Wei; Chen, Qing-An
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 15
• Pages of publication: 3619 - 3628
• a: 13.7943 ± 0.0003 Å
• b: 14.7109 ± 0.0003 Å
• c: 17.1758 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3485.43 ± 0.13 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No