Information card for entry 4513989

Structure parameters

• Common name: 16045a
• Formula: C19 H19 Br O5
• Calculated formula: C19 H19 Br O5
• Title of publication: Targeting NF-κB p65 with a Helenalin Inspired Bis-electrophile.
• Authors of publication: Widen, John C.; Kempema, Aaron M.; Villalta, Peter W.; Harki, Daniel A.
• Journal of publication: ACS chemical biology
• Year of publication: 2017
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 102 - 113
• a: 6.8412 ± 0.0004 Å
• b: 9.1081 ± 0.0006 Å
• c: 15.4906 ± 0.0009 Å
• α: 94.527 ± 0.002°
• β: 101.197 ± 0.002°
• γ: 110.28 ± 0.002°
• Cell volume: 876.87 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No