Information card for entry 1543047

Structure parameters

• Formula: C14 H12 N4 O2
• Calculated formula: C14 H12 N4 O2
• SMILES: n1nc2n(c1CC(=O)c1ccccc1)c(C)cc(=O)[nH]2
• Title of publication: The Natural Product Essramycin and Three of Its Isomers Are Devoid of Antibacterial Activity.
• Authors of publication: Wang, Huan; Hesek, Dusan; Lee, Mijoon; Lastochkin, Elena; Oliver, Allen G.; Chang, Mayland; Mobashery, Shahriar
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1219 - 1222
• a: 11.0776 ± 0.0012 Å
• b: 15.1099 ± 0.0016 Å
• c: 7.6255 ± 0.0008 Å
• α: 90°
• β: 108 ± 0.001°
• γ: 90°
• Cell volume: 1213.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No