Information card for entry 1503478

Structure parameters

• Formula: C68 H68 N2 O6
• Calculated formula: C68 H68 N2 O6
• SMILES: O(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccc2c(c1c1c3c4nc5c(c(c4CCc3ccc1OC(=O)O[C@H]1[C@H](C(C)C)CC[C@H](C1)C)c1ccccc1)cccc5)c1nc3c(c(c1CC2)c1ccccc1)cccc3
• Title of publication: Efficient dibenzo[c]acridine helicene-like synthesis and resolution: scaleup, structural control, and high chiroptical properties.
• Authors of publication: Jierry, Loïc; Harthong, Steven; Aronica, Christophe; Mulatier, Jean-Christophe; Guy, Laure; Guy, Stéphan
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 288 - 291
• a: 9.824 ± 0.001 Å
• b: 24.577 ± 0.002 Å
• c: 12.167 ± 0.001 Å
• α: 90°
• β: 107.43 ± 0.01°
• γ: 90°
• Cell volume: 2802.8 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.146
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No