Information card for entry 7132282

Structure parameters

• Chemical name: AB 03 435
• Formula: C10 H9 N O2
• Calculated formula: C10 H9 N O2
• SMILES: OC(=O)c1c2c(n(c1)C)cccc2
• 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: 5.0202 ± 0.0004 Å
• b: 29.187 ± 0.002 Å
• c: 5.9119 ± 0.0005 Å
• α: 90°
• β: 100.468 ± 0.003°
• γ: 90°
• Cell volume: 851.82 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0434
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No