Information card for entry 2210134

Structure parameters

• Chemical name: Strychninium (S)-2-(2-bromophenoxy)propanoate 1.4-hydrate
• Formula: C30 H33.8 Br N2 O6.4
• Calculated formula: C30 H33.8 Br N2 O6.4
• Title of publication: Strychninium (<i>S</i>)-2-(2-bromophenoxy)propanoate 1.4-hydrate
• Authors of publication: Lineberry, Aaron M.; Wheeler, Kraig A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3870 - o3872
• a: 11.8967 ± 0.0007 Å
• b: 7.3825 ± 0.0004 Å
• c: 15.6221 ± 0.0009 Å
• α: 90°
• β: 101.359 ± 0.003°
• γ: 90°
• Cell volume: 1345.17 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes