Information card for entry 7155404

Structure parameters

• Formula: C19 H18 N2 O
• Calculated formula: C19 H18 N2 O
• SMILES: O=C1N2c3c(C(=C)N(c4c1cc(cc4)C)CC2)cc(cc3)C
• Title of publication: Twisting the ethano-Tröger's base: the bisamide.
• Authors of publication: Pereira, Raul; Pfeifer, Lukas; Fournier, Jean; Gouverneur, Véronique; Cvengroš, Ján
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 628 - 633
• a: 9.6458 ± 0.0002 Å
• b: 14.7532 ± 0.0002 Å
• c: 11.0237 ± 0.0002 Å
• α: 90°
• β: 109.373 ± 0.0018°
• γ: 90°
• Cell volume: 1479.92 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9881
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No