Information card for entry 4033795

Structure parameters

• Formula: C46 H33 N2 O3
• Calculated formula: C46 H33 N2 O3
• SMILES: O1COc2c(c3c1ccc1CCc4cc5ccc6ccccc6c5nc4c31)c1c3nc4c5ccccc5ccc4cc3CCc1cc2.O=C(C)C
• Title of publication: Modulation of Chiroptical Properties in a Series of Helicene-like Compounds.
• Authors of publication: Guy, Laure; Mosser, Maëlle; Pitrat, Delphine; Mulatier, Jean-Christophe; Kukułka, Mercedes; Srebro-Hooper, Monika; Jeanneau, Erwann; Bensalah-Ledoux, Amina; Baguenard, Bruno; Guy, Stéphan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10870 - 10876
• a: 7.9582 ± 0.0004 Å
• b: 19.5408 ± 0.0008 Å
• c: 21.7073 ± 0.0013 Å
• α: 90°
• β: 94.838 ± 0.005°
• γ: 90°
• Cell volume: 3363.7 ± 0.3 ų
• Cell temperature: 100 ± 0.14 K
• Ambient diffraction temperature: 100 ± 0.14 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: 0.0831
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No