Information card for entry 1556699

Structure parameters

• Formula: C21 H19 N O6
• Calculated formula: C21 H19 N O6
• SMILES: c12c(c(c(c(c1O)C)O)C(=O)C)OC1=CC(=O)/C(C(=O)[C@]21C)=C(\NCC#C)C
• Title of publication: Usnic Acid Enaminone-Coupled 1,2,3-Triazoles as Antibacterial and Antitubercular Agents
• Authors of publication: Bangalore, Pavan K.; Vagolu, Siva K.; Bollikanda, Rakesh K.; Veeragoni, Dileep K.; Choudante, Pallavi C.; Misra, Sunil; Sriram, Dharmarajan; Sridhar, Balasubramanian; Kantevari, Srinivas
• Journal of publication: Journal of Natural Products
• Year of publication: 2019
• a: 6.89532 ± 0.00009 Å
• b: 12.63419 ± 0.00015 Å
• c: 20.7068 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.91 ± 0.04 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0471
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No