Information card for entry 1505406

Structure parameters

• Formula: C28 H31 N O9
• Calculated formula: C28 H31 N O9
• SMILES: CCOC(=O)C1(C(=O)OCC)N(c2ccc(cc2)OC)C(=O)[C@@H]([C@H]1CC(=O)c1ccccc1)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)N(c2ccc(cc2)OC)C(=O)[C@H]([C@@H]1CC(=O)c1ccccc1)C(=O)OCC
• Title of publication: Synthesis of pyroglutamic acid derivatives via double michael reactions of alkynones.
• Authors of publication: Scansetti, Myriam; Hu, Xiangping; McDermott, Benjamin P.; Lam, Hon Wai
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2159 - 2162
• a: 7.5166 ± 0.0005 Å
• b: 16.9331 ± 0.001 Å
• c: 21.0741 ± 0.0011 Å
• α: 90°
• β: 97.855 ± 0.004°
• γ: 90°
• Cell volume: 2657.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections: 0.1943
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0626
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No