Information card for entry 7154630

Structure parameters

• Formula: C31 H33 N O9
• Calculated formula: C31 H33 N O9
• SMILES: C(=O)([C@H]([C@@H](C(=O)[O-])OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C)O.C[NH+](C)[C@@H](C)C(=O)c1ccccc1
• Title of publication: Isolation and structural determination of non-racemic tertiary cathinone derivatives.
• Authors of publication: Zhou, M.-J.; Bouazzaoui, S.; Jones, L. E.; Goodrich, P.; Bell, S. E. J.; Sheldrake, G. N.; Horton, P. N.; Coles, S. J.; Fletcher, N. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 9629 - 9636
• a: 8.2681 ± 0.0005 Å
• b: 7.5543 ± 0.0005 Å
• c: 23.4201 ± 0.0017 Å
• α: 90°
• β: 96.148 ± 0.003°
• γ: 90°
• Cell volume: 1454.4 ± 0.17 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: 0.1535
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No