Information card for entry 1543046

Structure parameters

• Formula: C14 H12 N4 O2
• Calculated formula: C14 H12 N4 O2
• SMILES: n1n2c(C)cc(=O)[nH]c2nc1CC(=O)c1ccccc1
• 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: 5.5805 ± 0.0002 Å
• b: 8.5947 ± 0.0004 Å
• c: 25.896 ± 0.0011 Å
• α: 90°
• β: 93.211 ± 0.002°
• γ: 90°
• Cell volume: 1240.09 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No