Information card for entry 1512221

Structure parameters

• Formula: C16 H12 Cl2 N2 O2
• Calculated formula: C16 H12 Cl2 N2 O2
• SMILES: c1(c(cc(c(c1)Cl)O)O)Cl.n1ccccc1c1ncccc1
• 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: 14.1033 ± 0.001 Å
• b: 10.586 ± 0.0009 Å
• c: 20.4253 ± 0.0017 Å
• α: 90°
• β: 94.889 ± 0.004°
• γ: 90°
• Cell volume: 3038.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No