Information card for entry 4023190

Structure parameters

• Formula: C15 H14 N2
• Calculated formula: C15 H14 N2
• SMILES: c12[C@@H]3C(=C([C@@H](C3)c2nc2ccccc2n1)C)C
• Title of publication: Supramolecular Catalysis at Work: Diastereoselective Synthesis of a Molecular Bowl with Dynamic Inner Space
• Authors of publication: Zhiqing Yan; Troy McCracken; Shijing Xia; Veselin Maslak; Judith Gallucci; Christopher M. Hadad; Jovica D. Badjič
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 355 - 363
• a: 10.6543 ± 0.0002 Å
• b: 11.9382 ± 0.0002 Å
• c: 9.1044 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1158.02 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No