Information card for entry 7132284

Structure parameters

• Formula: C14 H13 N3 O S
• Calculated formula: C14 H13 N3 O S
• Title of publication: A Condition-Tuned Unorthodox Approach to Indole-3-Carboxylic Acids and Anthranilic Acids via Carbon Atom Translocation
• Authors of publication: Bhowmik, arup; Naskar, Koushik; Roy, Shantonu; Karmakar, Sudip; Sarkar, Writhabrata; Mondal, Imtiaj; Sana, Arindam; Deb, Indubhusan
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 11.6575 ± 0.0011 Å
• b: 7.8732 ± 0.0007 Å
• c: 13.6308 ± 0.0013 Å
• α: 90°
• β: 92.216 ± 0.003°
• γ: 90°
• Cell volume: 1250.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No