Information card for entry 1506221

Structure parameters

• Chemical name: 2-pyranone-annulated tetrahelicenes RI-1
• Formula: C21 H12 O2
• Calculated formula: C21 H12 O2
• SMILES: o1c2c(ccc1=O)c1c3c4c(ccc3ccc1cc2)cccc4
• Title of publication: Facile synthesis, fluorescence, and photochromism of novel helical pyrones and chromenes.
• Authors of publication: Moorthy, Jarugu Narasimha; Venkatakrishnan, Parthasarathy; Sengupta, Sanchita; Baidya, Mahiuddin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4891 - 4894
• a: 12.559 ± 0.005 Å
• b: 5.626 ± 0.005 Å
• c: 19.945 ± 0.005 Å
• α: 90°
• β: 104.03°
• γ: 90°
• Cell volume: 1367.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1751
• Residual factor for significantly intense reflections: 0.1327
• Weighted residual factors for significantly intense reflections: 0.3673
• Weighted residual factors for all reflections included in the refinement: 0.3935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No