Information card for entry 4024600

Structure parameters

• Formula: C30 H38 Br2 N2 O10
• Calculated formula: C30 H38 Br2 N2 O10
• SMILES: Brc1ccc(cc1)[C@H]1C[C@]([NH3+])(CC1)C(=O)OC.Brc1ccc(cc1)[C@H]1C[C@]([NH3+])(CC1)C(=O)OC.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)[O-]
• Title of publication: Scalable Synthesis and Isolation of the Four Stereoisomers of Methyl 1-Amino-3-(4-bromophenyl)cyclopentanecarboxylate, Useful Intermediates for the Synthesis of S1P1 Receptor Agonists
• Authors of publication: Grier A. Wallace; Thomas D. Gordon; Martin E. Hayes; Donald B. Konopacki; Shannon R. Fix-Stenzel; Xiaolei Zhang; Pintipa Grongsaard; Kevin P. Cusack; Lisa M. Schaffter; Rodger F. Henry; Robert H. Stoffel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4886 - 4889
• a: 15.9 ± 0.004 Å
• b: 6.2937 ± 0.0017 Å
• c: 16.234 ± 0.004 Å
• α: 90°
• β: 107.461 ± 0.004°
• γ: 90°
• Cell volume: 1549.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No