Information card for entry 7151123

Structure parameters

• Formula: C31 H43 N3 O7
• Calculated formula: C31 H43 N3 O7
• SMILES: [C@]1(C(=O)N([C@H](C(=N1)OC)C(C)C)Cc1ccc(cc1)OC)(Cc1c2c(n(c1)C(=O)OC(C)(C)C)cccc2)C.O.O
• Title of publication: Diastereoselective synthesis of quaternary alpha-amino acids from diketopiperazine templates.
• Authors of publication: Davies, Stephen G.; Garner, A. Christopher; Ouzman, Jaqueline V. A.; Roberts, Paul M.; Smith, Andrew D.; Snow, Emma J.; Thomson, James E.; Tamayo, Juan A.; Vickers, Richard J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2138 - 2147
• a: 9.415 ± 0.0001 Å
• b: 33.845 ± 0.0004 Å
• c: 9.568 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3048.85 ± 0.08 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No