Information card for entry 1502408

Structure parameters

• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: O1[C@H]([C@H](NC1=O)Cc1ccccc1)[C@H]1[C@@H](C1)C(=O)OCC.O1[C@@H]([C@@H](NC1=O)Cc1ccccc1)[C@@H]1[C@H](C1)C(=O)OCC
• Title of publication: Three-step synthesis of cyclopropyl peptidomimetics.
• Authors of publication: Dunlap, Norma; Lankford, Kevin R.; Pathiranage, Anuradha Liyana; Taylor, Jessica; Reddy, Nikhil; Gouger, Daniel; Singer, Phillip; Griffin, Kent; Reibenspies, Joseph
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4879 - 4881
• a: 15.086 ± 0.006 Å
• b: 6.17 ± 0.003 Å
• c: 16.881 ± 0.007 Å
• α: 90°
• β: 105.94 ± 0.02°
• γ: 90°
• Cell volume: 1510.9 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1617
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No