Information card for entry 1503345

Structure parameters

• Formula: C16 H14 N2 O4
• Calculated formula: C16 H14 N2 O4
• SMILES: OC(=O)C1C(c2ccncc2)C(C1c1ccncc1)C(=O)O
• Title of publication: Anion-controlled stereoselective synthesis of cyclobutane derivatives by solid-state [2 + 2] cycloaddition reaction of the salts of trans-3-(4-pyridyl) acrylic acid.
• Authors of publication: Kole, Goutam Kumar; Tan, Geok Kheng; Vittal, Jagadese J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 128 - 131
• a: 5.9012 ± 0.0007 Å
• b: 6.948 ± 0.0008 Å
• c: 16.0585 ± 0.0019 Å
• α: 90°
• β: 99.931 ± 0.002°
• γ: 90°
• Cell volume: 648.56 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No