Information card for entry 7128469

Structure parameters

• Formula: C51 H34 O5
• Calculated formula: C51 H34 O5
• SMILES: O[C@@]1(c2c(c3c4ccc5c(c4c4c(c3[C@@]1(C)C(=O)OC)ccc1c4cccc1)cccc5)c1c(c3c4c(ccc23)cccc4)c2c(cc1)cccc2)C(=O)OC.O[C@]1(c2c(c3c4ccc5c(c4c4c(c3[C@]1(C)C(=O)OC)ccc1c4cccc1)cccc5)c1c(c3c4c(ccc23)cccc4)c2c(cc1)cccc2)C(=O)OC
• Title of publication: Transformation from triple helicene to double helicene embedding adjacent stereogenic carbon atoms and axial stereogenicity.
• Authors of publication: Yubuta, Ayaka; Tsurusaki, Akihiro; Kamikawa, Ken
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 54
• Pages of publication: 6600 - 6603
• a: 11.493 ± 0.009 Å
• b: 13.905 ± 0.01 Å
• c: 15.123 ± 0.01 Å
• α: 69.85 ± 0.03°
• β: 68.97 ± 0.02°
• γ: 83.25 ± 0.03°
• Cell volume: 2118 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No