Information card for entry 1568525

Structure parameters

• Chemical name: 6-Bromoisoquinoline
• Formula: C9 H8 Br N O
• Calculated formula: C9 H8 Br N O
• Title of publication: Nitrogen atom insertion into indenes to access isoquinolines.
• Authors of publication: Finkelstein, Patrick; Reisenbauer, Julia C.; Botlik, Bence B.; Green, Ori; Florin, Andri; Morandi, Bill
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2954 - 2959
• a: 12.0681 ± 0.0005 Å
• b: 4.8252 ± 0.0002 Å
• c: 15.0066 ± 0.0007 Å
• α: 90°
• β: 94.654 ± 0.004°
• γ: 90°
• Cell volume: 870.97 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No