Information card for entry 1504741

Structure parameters

• Formula: C26 H29 N3 O3
• Calculated formula: C26 H29 N3 O3
• SMILES: N1(C(=O)[C@@H](N[C@@H](c2c1cc([nH]2)C(=O)OC)c1ccccc1)[C@@H](C)CC)Cc1ccccc1
• Title of publication: Diastereoselective Pictet-Spengler approach for the synthesis of pyrrolo[3,2-e][1,4]diazepin-2-one peptide turn mimics.
• Authors of publication: Deaudelin, Philippe; Lubell, William D.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2841 - 2844
• a: 25.4211 ± 0.0002 Å
• b: 25.4211 ± 0.0002 Å
• c: 25.4211 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16427.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No