Information card for entry 2107472

Structure parameters

• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: OC(=O)/C=C/c1ccccc1.O=C(N)c1ccncc1
• Title of publication: Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer
• Authors of publication: Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 87 - 95
• a: 8.4176 ± 0.0003 Å
• b: 10.6487 ± 0.0004 Å
• c: 15.0679 ± 0.0005 Å
• α: 75.883 ± 0.002°
• β: 82.329 ± 0.002°
• γ: 83.301 ± 0.002°
• Cell volume: 1293.14 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes