Information card for entry 4023405

Structure parameters

• Formula: C7 H5 N O3 S
• Calculated formula: C7 H5 N O3 S
• Title of publication: Synthesis, Structure, and E-Z Isomerization of β-(Hetero)aryl-α,β-enals
• Authors of publication: Patricia Martínez-Bescos; Fernando Cagide-Fagín; Luis F. Roa; Juan Carlos Ortiz-Lara; Krzysztof Kierus; Lidia Ozores-Viturro; Marta Fernández-González; Ricardo Alonso
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3745 - 3753
• a: 8.4333 ± 0.0003 Å
• b: 5.3908 ± 0.0002 Å
• c: 16.6554 ± 0.0006 Å
• α: 90°
• β: 103.556 ± 0.002°
• γ: 90°
• Cell volume: 736.1 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No