Information card for entry 1502392

Structure parameters

• Formula: C21 H23 N3 O5
• Calculated formula: C21 H23 N3 O5
• SMILES: O(C1=N[C@H]2C(=O)N3[C@]1(CO[C@@H]3C(C)(C)C)[C@@H]1[C@H]2C(=O)N(C1=O)c1ccccc1)C
• Title of publication: Diels-Alder cycloaddition of chiral nonracemic 2,5-diketopiperazine dienes.
• Authors of publication: Morris, Erin N.; Nenninger, E. Katherine; Pike, Robert D.; Scheerer, Jonathan R.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4430 - 4433
• a: 11.0839 ± 0.0002 Å
• b: 7.5405 ± 0.0001 Å
• c: 12.2852 ± 0.0002 Å
• α: 90°
• β: 106.18 ± 0.001°
• γ: 90°
• Cell volume: 986.1 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0249
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No