Information card for entry 7212375

Structure parameters

• Common name: brucinium N-(4-nitrobenzoyl)-L-serinate 3.11-hydrate ethanol 0.22-solvate
• Chemical name: brucinium N-(4-nitrobenzoyl)-L-serinate 3.11-hydrate ethanol 0.22-solvate
• Formula: C33.44 H43.54 N4 O13.33
• Calculated formula: C33.4453 H35 N4 O13.3333
• Title of publication: Crucial factors influencing racemic resolution of N-(4-nitrobenzoyl)-dl-serine by brucine
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2781
• a: 17.499 ± 0.004 Å
• b: 12.426 ± 0.004 Å
• c: 23.627 ± 0.005 Å
• α: 90°
• β: 102.14 ± 0.03°
• γ: 90°
• Cell volume: 5023 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2349
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No