Information card for entry 4034452

Structure parameters

• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• SMILES: O=C(C(=Cc1c(N=N#N)cccc1)C(=O)C)C
• 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: 8.9313 ± 0.0018 Å
• b: 9.6546 ± 0.0017 Å
• c: 13.094 ± 0.002 Å
• α: 90°
• β: 96.289 ± 0.018°
• γ: 90°
• Cell volume: 1122.3 ± 0.3 ų
• Cell temperature: 197 ± 130 K
• Ambient diffraction temperature: 197 ± 130 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: 0.1169
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No