Information card for entry 2012869

Structure parameters

• Chemical name: 2-methyl-8-oxa-16-thia-3,17-diazabicyclo[12.2.1]heptadeca-(Z,E)- 1(17),10,12,14-tetraene-4,9-dione
• Formula: C14 H16 N2 O3 S
• Calculated formula: C14 H16 N2 O3 S
• SMILES: s1c2nc(c1)C=CC=CC(=O)OCCCC(=O)NC2C
• Title of publication: Two (<i>E</i>,<i>E</i>)- and (<i>Z</i>,<i>E</i>)-thiazol-5-ylpenta-2,4-dienones
• Authors of publication: Breydo, Leonid; Barnes, Charles L.; Gates, Kent S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o447 - o449
• a: 10.078 ± 0.001 Å
• b: 8.882 ± 0.001 Å
• c: 8.512 ± 0.001 Å
• α: 90°
• β: 109.89 ± 0.01°
• γ: 90°
• Cell volume: 716.48 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes