Information card for entry 7063186

Structure parameters

• Formula: C11 H11 N O
• Calculated formula: C11 H11 N O
• SMILES: c1cccc2c1c(c(C)[nH]2)C(=O)C
• Title of publication: α-Hydroxydimethylacetal/ketal as an α-hydroxycarbonyl equivalent in interrupted Heyns/Amadori rearrangement: regioselective synthesis of substituted C2- and C3-acylindoles
• Authors of publication: Altia, Minakshi; Anbarasan, Pazhamalai
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 22
• Pages of publication: 9981 - 9989
• a: 13.5293 ± 0.0007 Å
• b: 7.3263 ± 0.0003 Å
• c: 19.0986 ± 0.0009 Å
• α: 90°
• β: 99.741 ± 0.003°
• γ: 90°
• Cell volume: 1865.75 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No