Information card for entry 1503630

Structure parameters

• Formula: C35 H46 Br2 N2 O15
• Calculated formula: C41 H46 Br2 N2 O15
• Title of publication: Spotting a Conglomerate Is Just Halfway to Achieving a Preparative Resolution by Preferential Crystallization
• Authors of publication: Gonella, Silvia; Mahieux, Julien; Sanselme, Morgane; Coquerel, Gérard
• Journal of publication: Organic Process Research & Development
• Year of publication: 2012
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 286
• a: 11.299 ± 0.003 Å
• b: 11.299 ± 0.003 Å
• c: 30.405 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3361.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 151
• Hermann-Mauguin space group symbol: P 31 1 2
• Hall space group symbol: P 31 2 (0 0 4)
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No