Information card for entry 7212367

Structure parameters

• Chemical name: brucinium N-(4-nitrobenzoyl)-D-serinate trihydrate
• Formula: C33 H42 N4 O13
• Calculated formula: C33 H42 N4 O13
• SMILES: O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O=C([O-])[C@H](NC(=O)c1ccc(N(=O)=O)cc1)CO.O.O.O
• 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: 12.559 ± 0.002 Å
• b: 7.069 ± 0.002 Å
• c: 35.388 ± 0.004 Å
• α: 90°
• β: 92.13 ± 0.03°
• γ: 90°
• Cell volume: 3139.6 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No