Information card for entry 4028395

Structure parameters

• Formula: C17 H24 Cl N O4
• Calculated formula: C17 H24 Cl N O4
• SMILES: O1[C@@H](COC(=O)c2ccc(OC)cc2)CC[C@]21CCC[NH2+]C2.O1[C@H](COC(=O)c2ccc(OC)cc2)CC[C@@]21CCC[NH2+]C2.[Cl-].[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: 11.2336 ± 0.0007 Å
• b: 6.569 ± 0.0005 Å
• c: 23.8716 ± 0.0019 Å
• α: 90°
• β: 102.137 ± 0.003°
• γ: 90°
• Cell volume: 1722.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No