Information card for entry 1516884

Structure parameters

• Formula: C27 H32 B Cl2 F4 N O5
• Calculated formula: C27 H32 B Cl2 F4 N O5
• SMILES: ClCCl.[B](F)(F)(F)[F-].O(C)c1cccc2Oc3cccc(OC)c3C([NH2+]CCC)(c12)c1c(OC)cccc1OC
• Title of publication: Convergent Synthesis, Resolution, and Chiroptical Properties of Dimethoxychromenoacridinium Ions.
• Authors of publication: Gouin, Jérôme; Bürgi, Thomas; Guénée, Laure; Lacour, Jérôme
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3800
• a: 18.1584 ± 0.0002 Å
• b: 8.4052 ± 0.0001 Å
• c: 24.416 ± 0.0003 Å
• α: 90°
• β: 129.367 ± 0.001°
• γ: 90°
• Cell volume: 2880.95 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No