Information card for entry 4028396

Structure parameters

• Formula: C16 H22 Cl N O4
• Calculated formula: C16 H22 Cl N O4
• SMILES: O1[C@@H](COC(=O)c2ccc(OC)cc2)CC[C@]21CC[NH2+]C2.[Cl-].O1[C@H](COC(=O)c2ccc(OC)cc2)CC[C@@]21CC[NH2+]C2.[Cl-]
• Title of publication: Synthesis of a Family of Spirocyclic Scaffolds: Building Blocks for the Exploration of Chemical Space
• Authors of publication: Sarvesh Kumar; Paul D. Thornton; Thomas O. Painter; Prashi Jain; Jared Downard; Justin T. Douglas; Conrad Santini
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6529 - 6539
• a: 6.0662 ± 0.0002 Å
• b: 8.1707 ± 0.0002 Å
• c: 16.892 ± 0.0005 Å
• α: 103.88 ± 0.002°
• β: 92.202 ± 0.002°
• γ: 95.783 ± 0.002°
• Cell volume: 806.97 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No