Information card for entry 7063187

Structure parameters

• Formula: C21 H14 Br N O
• Calculated formula: C21 H14 Br N O
• SMILES: Brc1ccc(c2c3ccccc3[nH]c2C(=O)c2ccccc2)cc1
• 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: 8.6408 ± 0.0005 Å
• b: 9.9341 ± 0.0005 Å
• c: 10.3685 ± 0.0005 Å
• α: 98.203 ± 0.002°
• β: 101.166 ± 0.002°
• γ: 103.107 ± 0.002°
• Cell volume: 834.05 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No