Information card for entry 1512219

Structure parameters

• Formula: C46 H32 Cl6 N4 O6 S2
• Calculated formula: C46 H32 Cl6 N4 O6 S2
• SMILES: s1c(c2ncccc2)ccc1c1ncccc1.s1c(c2ncccc2)ccc1c1ncccc1.Clc1cc(Cl)c(cc1O)O.Clc1c(cc(c(Cl)c1)O)O.Clc1cc(Cl)c(cc1O)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: 14.115 ± 0.004 Å
• b: 14.187 ± 0.004 Å
• c: 14.479 ± 0.004 Å
• α: 119.153 ± 0.009°
• β: 92.756 ± 0.011°
• γ: 113.314 ± 0.009°
• Cell volume: 2218 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No