Information card for entry 4029658

Structure parameters

• Common name: [isoquinyl-br]
• Formula: C19 H12 Br N
• Calculated formula: C19 H12 Br N
• SMILES: Brc1c2c(cccc2ccc1)c1c2c(cnc1)cccc2
• Title of publication: Comprehensive Chirality Sensing: Development of Stereodynamic Probes with a Dual (Chir)optical Response.
• Authors of publication: Bentley, Keith W.; Wolf, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6517 - 6531
• a: 7.9306 ± 0.0013 Å
• b: 15.123 ± 0.002 Å
• c: 12.1926 ± 0.0019 Å
• α: 90°
• β: 105.512 ± 0.002°
• γ: 90°
• Cell volume: 1409 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No