Information card for entry 1542501

Structure parameters

• Formula: C17 H20 Br N O
• Calculated formula: C17 H20 Br N O
• SMILES: [Br-].O.[n+]1(c2c(c3ccccc3c1)cccc2)CC(C)C
• Title of publication: Copper-Catalyzed Annulation: A Method for the Systematic Synthesis of Phenanthridinium Bromide.
• Authors of publication: Jhang, Yuan-Ye; Fan-Chiang, Tai-Ting; Huang, Jun-Min; Hsieh, Jen-Chieh
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1154
• a: 7.4548 ± 0.0003 Å
• b: 10.863 ± 0.0005 Å
• c: 19.6508 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1591.35 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No