Information card for entry 7212369

Structure parameters

• Common name: brucinium N-(4-nitrobenzoyl)-(D!0.85$L!0.15$)-serinate methanol disolvate
• Chemical name: brucinium N-(4-nitrobenzoyl)-(D~0.85~L~0.15~)-serinate methanol disolvate
• Formula: C35 H44 N4 O12
• Calculated formula: C35 H44 N4 O12
• 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: 7.745 ± 0.002 Å
• b: 12.322 ± 0.002 Å
• c: 35.716 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3408.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No