Information card for entry 1512223

Structure parameters

• Formula: C16 H10 N2 O2 S
• Calculated formula: C16 H10 N2 O2 S
• SMILES: O=Cc1cccc(n1)c1ccc(s1)c1cccc(n1)C=O
• Title of publication: Hydrogen Bond Templated 1:1 Macrocyclization through an Olefin Metathesis/Hydrogenation Sequence
• Authors of publication: Trita, Andrada Stefania; Roisnel, Thierry; Mongin, Florence; Chevallier, Floris
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3798
• a: 11.5935 ± 0.0008 Å
• b: 7.686 ± 0.0005 Å
• c: 19.0936 ± 0.0015 Å
• α: 90°
• β: 127.088 ± 0.002°
• γ: 90°
• Cell volume: 1357.21 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.418
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No