Information card for entry 1512220

Structure parameters

• Formula: C50 H36 Cl6 N4 O10 S2
• Calculated formula: C50 H36 Cl6 N4 O10 S2
• SMILES: Clc1c(cc(c(Cl)c1)O)O.Clc1c(cc(c(Cl)c1)O)O.Clc1c(cc(c(Cl)c1)O)O.s1c(c2OCCOc2c1c1ccccn1)c1ccccn1.s1c(c2OCCOc2c1c1ccccn1)c1ccccn1
• 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: 13.035 ± 0.0016 Å
• b: 13.4262 ± 0.0017 Å
• c: 15.559 ± 0.0019 Å
• α: 79.862 ± 0.005°
• β: 75.575 ± 0.005°
• γ: 88.295 ± 0.005°
• Cell volume: 2595.7 ± 0.6 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: 0.0613
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No