Information card for entry 4029659

Structure parameters

• Common name: [salicyl-br]
• Formula: C18 H12 Br O2
• Calculated formula: C18 H12 Br O2
• SMILES: Brc1c2c(cccc2c2ccc(OC)c(C=O)c2)ccc1
• 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: 21.461 ± 0.002 Å
• b: 7.9205 ± 0.0008 Å
• c: 16.9348 ± 0.0016 Å
• α: 90°
• β: 103.402 ± 0.001°
• γ: 90°
• Cell volume: 2800.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No