Information card for entry 1503568

Structure parameters

• Formula: C15 H17 N O4
• Calculated formula: C15 H17 N O4
• SMILES: O(c1c(cc2c(c1)N1C(=O)CCCC1C2)C(=O)OC)C
• Title of publication: Synthesis of tricyclic nitrogen heterocycles by a sequence of palladium-catalyzed N-H and C(sp3)-H arylations.
• Authors of publication: Guyonnet, Mathieu; Baudoin, Olivier
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 398 - 401
• a: 7.886 ± 0.001 Å
• b: 21.928 ± 0.003 Å
• c: 8.292 ± 0.001 Å
• α: 90°
• β: 114.76 ± 0.02°
• γ: 90°
• Cell volume: 1302.1 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• 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: 0.1042
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections: 0.1519
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9851
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No