Information card for entry 2021808

Structure parameters

• Common name: 6-[(Phenylcarbamoyl)oxy]hexa-2,4-diyn-1-yl isonicotinate
• Chemical name: 6-[(Phenylcarbamoyl)oxy]hexa-2,4-diyn-1-yl pyridine-4-carboxylate
• Formula: C19 H14 N2 O4
• Calculated formula: C19 H14 N2 O4
• SMILES: O=C(OCC#CC#CCOC(=O)Nc1ccccc1)c1ccncc1
• Title of publication: Crystal polymorphs of 6-[(phenylcarbamoyl)oxy]hexa-2,4-diyn-1-yl isonicotinate
• Authors of publication: Yamamoto, Ryo; Minami, Shoma; Okuno, Tsunehisa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 876 - 881
• a: 4.354 ± 0.003 Å
• b: 23.381 ± 0.014 Å
• c: 15.8 ± 0.01 Å
• α: 90°
• β: 97.096 ± 0.006°
• γ: 90°
• Cell volume: 1596.1 ± 1.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0664
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes