Information card for entry 2105818

Structure parameters

• Chemical name: BMS-927711-0.5H2SO4 H1.5-1 sesquihydrate CGRP
• Formula: C28 H32 F2 N6 O6.5 S0.5
• Calculated formula: C28 H32 F2 N6 O6.5 S0.5
• Title of publication: Understanding the structure details when drying hydrate crystals of pharmaceuticals ‒ interpretations from diffuse scattering and inter-modulation satellites of a partially dehydrated crystal
• Authors of publication: Chan, E. J.; Gao, Q.; Dabros, M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 555 - 567
• a: 10.9169 ± 0.0009 Å
• b: 33.039 ± 0.003 Å
• c: 7.9038 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2850.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No