Information card for entry 2107478

Structure parameters

• Formula: C17 H18 N2 O5
• Calculated formula: C17 H18 N2 O5
• SMILES: OC(=O)/C=C/c1ccc(OC)c(OC)c1.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: 14.02 ± 0.0008 Å
• b: 9.8795 ± 0.0005 Å
• c: 11.6434 ± 0.0006 Å
• α: 90°
• β: 96.975 ± 0.004°
• γ: 90°
• Cell volume: 1600.8 ± 0.15 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: 0.1151
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes