Information card for entry 4031809

Structure parameters

• Formula: C16 H16 N2 O5
• Calculated formula: C16 H16 N2 O5
• SMILES: O=C(OC)C(c1n(c2ncccc2)c(=O)c(C)cc1)C(=O)OC
• Title of publication: C6-Selective Direct Alkylation of Pyridones with Diazo Compounds under Rh(III)-Catalyzed Mild Conditions.
• Authors of publication: Das, Debapratim; Biswas, Aniruddha; Karmakar, Ujjwal; Chand, Santanu; Samanta, Rajarshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 842 - 848
• a: 8.008 ± 0.005 Å
• b: 9.026 ± 0.005 Å
• c: 10.852 ± 0.005 Å
• α: 94.666 ± 0.005°
• β: 99.028 ± 0.005°
• γ: 100.641 ± 0.005°
• Cell volume: 756.4 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No