Information card for entry 2107477

Structure parameters

• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: OC(=O)/C=C/c1ccc(OC)cc1.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: 9.1225 ± 0.0004 Å
• b: 11.5523 ± 0.0004 Å
• c: 14.1938 ± 0.0005 Å
• α: 90.7 ± 0.003°
• β: 90.577 ± 0.003°
• γ: 104.055 ± 0.003°
• Cell volume: 1450.81 ± 0.1 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: 0.1095
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes