Information card for entry 4034455

Structure parameters

• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: O=c1[nH]c2c(cc1C(=O)OCC)cccc2
• 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: 8.8591 ± 0.0004 Å
• b: 12.2957 ± 0.0004 Å
• c: 9.3813 ± 0.0004 Å
• α: 90°
• β: 104.579 ± 0.005°
• γ: 90°
• Cell volume: 988.99 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No