Information card for entry 4038744

Structure parameters

• Formula: C23 H11 Br O3
• Calculated formula: C23 H11 Br O3
• SMILES: Brc1ccc2c(c1)ccc1Oc3c4c(OC5C(C(=O)C=CC=5)=C4c21)ccc3
• Title of publication: Synthesis, Resolution, Configurational Stability, and Properties of Cationic Functionalized [5]Helicenes.
• Authors of publication: Marinova, Maya; Pascal, Simon; Guénée, Laure; Besnard, Céline; Shivachev, Boris; Kostova, Kalina; Villani, Claudio; Franzini, Roberta; Dimitrov, Vladimir; Lacour, Jérôme
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 18
• Pages of publication: 11908 - 11923
• a: 20.2508 ± 0.0003 Å
• b: 4.24318 ± 0.00007 Å
• c: 19.0965 ± 0.0003 Å
• α: 90°
• β: 106.186 ± 0.0017°
• γ: 90°
• Cell volume: 1575.88 ± 0.04 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 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: 0.0337
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No