Information card for entry 2102108

Structure parameters

• Formula: C7 H7 N O S
• Calculated formula: C7 H7 N O S
• SMILES: NC(=O)/C=C\c1cccs1
• Title of publication: Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides
• Authors of publication: Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 682 - 689
• a: 20.243 ± 0.003 Å
• b: 9.087 ± 0.002 Å
• c: 8.137 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1496.8 ± 0.5 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes