Information card for entry 2107473

Structure parameters

• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: OC(=O)/C=C/c1ccccc1.O=C(N)c1cccnc1
• 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: 14.0191 ± 0.0007 Å
• b: 6.1871 ± 0.0003 Å
• c: 16.6387 ± 0.0007 Å
• α: 90°
• β: 111.74 ± 0.003°
• γ: 90°
• Cell volume: 1340.55 ± 0.11 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: 0.081
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes