Information card for entry 7054659

Structure parameters

• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: O=C(N1[C@@H](C(=O)OC)CC[C@@H]1Cc1ccccc1)C
• Title of publication: Synthesis of enantiomerically pure δ-benzylproline derivatives
• Authors of publication: Rodríguez, Isabel; Calaza, M. Isabel; Jiménez, Ana I.; Cativiela, Carlos
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3310
• a: 9.7435 ± 0.0008 Å
• b: 6.5523 ± 0.0004 Å
• c: 11.959 ± 0.0012 Å
• α: 90°
• β: 105.802 ± 0.01°
• γ: 90°
• Cell volume: 734.64 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No