Information card for entry 7212374

Structure parameters

• Chemical name: brucinium N-(4-nitrobenzoyl)-L-serinate tetrahydrate
• Formula: C33 H44 N4 O14
• Calculated formula: C33 H41.9185 N4 O14.0415
• 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: 7.996 ± 0.003 Å
• b: 33.138 ± 0.005 Å
• c: 12.679 ± 0.003 Å
• α: 90°
• β: 93.59 ± 0.03°
• γ: 90°
• Cell volume: 3353 ± 1.6 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: 0.0725
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No