Information card for entry 4034451

Structure parameters

• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: O(C(=O)C(=Cc1c(N=N#N)cccc1)C(=O)OCC)CC
• Title of publication: Formation or Cleavage of Rings via Sulfide-Mediated Reduction Offers Background-Free Detection of Sulfide.
• Authors of publication: Ghosh, Sanjib; Roy, Biswajit; Bandyopadhyay, Subhajit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12031 - 12039
• a: 7.7296 ± 0.0005 Å
• b: 9.4178 ± 0.0006 Å
• c: 11.3595 ± 0.0007 Å
• α: 95.41 ± 0.004°
• β: 107.142 ± 0.004°
• γ: 108.192 ± 0.004°
• Cell volume: 734.72 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0871
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No