Information card for entry 7051902

Structure parameters

• Formula: C27 H30 Cl N3 O4
• Calculated formula: C27 H30 Cl N3 O4
• Title of publication: Crossing the threshold from accelerated substitution to elimination with a bifunctional macrocycle
• Authors of publication: Gassensmith, Jeremiah J.; Lee, Jung-Jae; Noll, Bruce C.; Smith, Bradley D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 843
• a: 11.0581 ± 0.0003 Å
• b: 13.2036 ± 0.0003 Å
• c: 18.3085 ± 0.0005 Å
• α: 99.027 ± 0.001°
• β: 104.128 ± 0.001°
• γ: 102.882 ± 0.001°
• Cell volume: 2463.12 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No