Information card for entry 2006481

Structure parameters

• Formula: C28 H37 N O5
• Calculated formula: C28 H37 N O5
• SMILES: O=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc(cc1)C(=O)O.O=C([O-])[C@H]1[NH2+]CCC1
• Title of publication: 4-[2,4,6-Tris(1-methylethyl)benzoyl]benzoic Acid (<i>S</i>)-({-})-Proline
• Authors of publication: Fu, Tai Y.; Scheffer, John R.; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1259 - 1262
• a: 11.65 ± 0.003 Å
• b: 8.53 ± 0.007 Å
• c: 26.837 ± 0.003 Å
• α: 90°
• β: 97.6 ± 0.01°
• γ: 90°
• Cell volume: 2643 ± 2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.089
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.66
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No