Information card for entry 7212372

Structure parameters

• Chemical name: brucinium N-(4-nitrobenzoyl)-D-serinate 3.25-hydrate
• Formula: C33 H42.5 N4 O13.25
• Calculated formula: C33 H42.5 N4 O13.25
• 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: 7.85 ± 0.002 Å
• b: 12.477 ± 0.002 Å
• c: 33.105 ± 0.004 Å
• α: 90°
• β: 92.58 ± 0.03°
• γ: 90°
• Cell volume: 3239.2 ± 1.1 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: 0.1103
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No