Information card for entry 4026472

Structure parameters

• Formula: C21 H29 N O4
• Calculated formula: C21 H29 N O4
• SMILES: O(C(=O)C)C1C2(N(c3ccc(OC)cc3)C1=O)CCC(C(C)(C)C)CC2
• 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: 8.074 ± 0.005 Å
• b: 10.504 ± 0.003 Å
• c: 12.459 ± 0.005 Å
• α: 100.8 ± 0.005°
• β: 93.35 ± 0.004°
• γ: 104.97 ± 0.005°
• Cell volume: 996.3 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No