Information card for entry 7151122

Structure parameters

• Formula: C30 H37 N3 O5
• Calculated formula: C30 H37 N3 O5
• SMILES: N1([C@H](C(=N[C@@H](C1=O)Cc1c2c(n(c1)C(=O)OC(C)(C)C)cccc2)OC)C(C)C)Cc1ccc(cc1)OC
• 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: 9.3443 ± 0.0003 Å
• b: 9.8498 ± 0.0003 Å
• c: 15.9297 ± 0.0006 Å
• α: 90°
• β: 103.866 ± 0.0015°
• γ: 90°
• Cell volume: 1423.43 ± 0.08 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0651
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No