Information card for entry 1505295

Structure parameters

• Formula: C19 H14 N2 O2
• Calculated formula: C19 H14 N2 O2
• SMILES: O(C1(OC)C(C21c1ccccc1c1ccccc21)(C#N)C#N)C
• Title of publication: Zwitterion from a cyclopropane with geminal donor and acceptor groups.
• Authors of publication: Sliwinska, Anna; Czardybon, Wojciech; Warkentin, John
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 695 - 698
• a: 10.3024 ± 0.0011 Å
• b: 13.1964 ± 0.0013 Å
• c: 11.0369 ± 0.0011 Å
• α: 90°
• β: 91.614 ± 0.002°
• γ: 90°
• Cell volume: 1499.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No