Information card for entry 4034453

Structure parameters

• Formula: C12 H11 N O
• Calculated formula: C12 H11 N O
• SMILES: O=C(c1c(nc2ccccc2c1)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: 7.0898 ± 0.0004 Å
• b: 9.8867 ± 0.0004 Å
• c: 14.0714 ± 0.0007 Å
• α: 90°
• β: 99.057 ± 0.005°
• γ: 90°
• Cell volume: 974.03 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No