Information card for entry 4036030

Structure parameters

• Formula: C7 H6 N2 O3
• Calculated formula: C7 H6 N2 O3
• SMILES: C(c1cc(cc(=O)o1)OC)=N#N
• Title of publication: Biomimetic Approach Toward Enterocin and Deoxyenterocin.
• Authors of publication: Rizzo, Antonio; Mayer, Robert J.; Trauner, Dirk
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1162 - 1175
• a: 3.7834 ± 0.0003 Å
• b: 9.5523 ± 0.0006 Å
• c: 10.0933 ± 0.0007 Å
• α: 80.562 ± 0.002°
• β: 80.636 ± 0.002°
• γ: 80.13 ± 0.002°
• Cell volume: 351.09 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0409
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No