Information card for entry 1502505

Structure parameters

• Formula: C28 H26 Br2 N4 O3
• Calculated formula: C28 H26 Br2 N4 O3
• Title of publication: Enantioselective synthesis of dihydropyridinones via NHC-catalyzed aza-Claisen reaction.
• Authors of publication: Wanner, Benedikt; Mahatthananchai, Jessada; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5378 - 5381
• a: 7.7053 ± 0.0004 Å
• b: 13.2135 ± 0.0007 Å
• c: 13.4615 ± 0.0008 Å
• α: 76.246 ± 0.002°
• β: 84.746 ± 0.002°
• γ: 79.465 ± 0.002°
• Cell volume: 1307.17 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No