Information card for entry 4023901

Structure parameters

• Formula: C26 H31 Br O3
• Calculated formula: C26 H31 Br O3
• SMILES: Brc1ccc(C[C@H](C(=O)O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)C(=O)c2ccccc2)cc1
• Title of publication: Convenient Synthetic Route to an Enantiomerically Pure FMOC α-Amino Acid
• Authors of publication: Douglass F. Taber; James F. Berry; Timothy J. Martin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9334 - 9339
• a: 13.876 ± 0.003 Å
• b: 5.9143 ± 0.0012 Å
• c: 14.299 ± 0.003 Å
• α: 90°
• β: 100.581 ± 0.002°
• γ: 90°
• Cell volume: 1153.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No