Information card for entry 4033206

Structure parameters

• Formula: C26 H22 Br N O3
• Calculated formula: C26 H22 Br N O3
• SMILES: Brc1cc2c(c([nH]c2cc1)CC(=O)OC)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: Cascade Synthesis of 3-Functionalized Indoles from Nitrones and their Conversion to Cycloheptanone-Fused Indoles.
• Authors of publication: Kroc, Michelle A.; Prajapati, Ami; Wink, Donald J.; Anderson, Laura L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.959 ± 0.002 Å
• b: 10.712 ± 0.003 Å
• c: 11.971 ± 0.003 Å
• α: 98.262 ± 0.004°
• β: 97.066 ± 0.004°
• γ: 100.438 ± 0.004°
• Cell volume: 1104.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No