Information card for entry 1543045

Structure parameters

• Formula: C14 H12 N4 O2
• Calculated formula: C14 H12 N4 O2
• SMILES: n1n2c(=O)cc([nH]c2nc1CC(=O)c1ccccc1)C
• 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: 29.815 ± 0.016 Å
• b: 4.718 ± 0.002 Å
• c: 8.617 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1212.1 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No