Information card for entry 2107475

Structure parameters

• Formula: C16 H16 N2 O3
• Calculated formula: C16 H16 N2 O3
• SMILES: O=C(O)/C=C/c1ccc(cc1)C.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: 7.0311 ± 0.0002 Å
• b: 8.6172 ± 0.0002 Å
• c: 11.949 ± 0.0003 Å
• α: 77.4101 ± 0.0014°
• β: 87.9565 ± 0.0014°
• γ: 82.6358 ± 0.0014°
• Cell volume: 700.71 ± 0.03 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: 0.0393
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes