Information card for entry 4025654

Structure parameters

• Formula: C19 H26 N2 O4
• Calculated formula: C19 H26 N2 O4
• SMILES: O=C(OC(C)(C)C)N1CC2(CC(NC(=O)OCc3ccccc3)C2)C1
• Title of publication: Cyclobutane-Derived Diamines: Synthesis and Molecular Structure
• Authors of publication: Dmytro S. Radchenko; Sergiy O. Pavlenko; Oleksandr O. Grygorenko; Dmitriy M. Volochnyuk; Svitlana V. Shishkina; Oleg V. Shishkin; Igor V. Komarov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5941 - 5952
• a: 8.1775 ± 0.0006 Å
• b: 11.2741 ± 0.0008 Å
• c: 11.5261 ± 0.0007 Å
• α: 74.86 ± 0.006°
• β: 71.782 ± 0.006°
• γ: 75.209 ± 0.006°
• Cell volume: 956.7 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1479
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.641
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No