Information card for entry 4027047

Structure parameters

• Formula: C21 H25 N3 O4
• Calculated formula: C21 H25 N3 O4
• SMILES: O=C1N(N2[C@H](CCCCC)[C@]32N2[C@@H]3C(COC2=O)(C)C)C(=O)c2c1cccc2.O=C1N(N2[C@@H](CCCCC)[C@@]32N2[C@H]3C(COC2=O)(C)C)C(=O)c2c1cccc2
• Title of publication: 1,4-Diazaspiro[2.2]pentanes as a Flexible Platform for the Synthesis of Diamine-Bearing Stereotriads
• Authors of publication: Jared W. Rigoli; Luke A. Boralsky; John C. Hershberger; Dagmara Marston; Alan R. Meis; Ilia A. Guzei; Jennifer M. Schomaker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2446 - 2455
• a: 16.968 ± 0.003 Å
• b: 7.1256 ± 0.0013 Å
• c: 18.778 ± 0.003 Å
• α: 90°
• β: 94.56 ± 0.006°
• γ: 90°
• Cell volume: 2263.2 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No