Information card for entry 4026471

Structure parameters

• Formula: C19 H25 N O4
• Calculated formula: C19 H25 N O4
• SMILES: C12(CCC(CC1)CC)C(C(=O)N2c1ccc(cc1)OC)OC(=O)C
• Title of publication: Entrapment and Kinetic Resolution of Stabilized Axial and Equatorial Conformers of Spiro-β-lactams
• Authors of publication: Naveen Anand; Bhahwal A. Shah; Munish Kapoor; Rajinder Parshad; Rattan L. Sharma; Maninder S. Hundal; Ajay P. S. Pannu; Prasad V. Bharatam; Subhash C. Taneja
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5999 - 6006
• a: 9.766 ± 0.005 Å
• b: 15.452 ± 0.003 Å
• c: 12.887 ± 0.005 Å
• α: 90°
• β: 110.76 ± 0.005°
• γ: 90°
• Cell volume: 1818.4 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No