Information card for entry 7063185

Structure parameters

• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• Title of publication: α-Hydroxydimethylacetal/ketal as 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
• a: 7.4062 ± 0.0004 Å
• b: 7.8098 ± 0.0005 Å
• c: 10.9025 ± 0.0006 Å
• α: 101.137 ± 0.002°
• β: 93.235 ± 0.002°
• γ: 96.394 ± 0.002°
• Cell volume: 612.92 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No