Information card for entry 1506457

Structure parameters

• Formula: C32 H38 N2 O8
• Calculated formula: C32 H38 N2 O8
• SMILES: C1(=O)C(=O)C(=C1NCC1COCCOCCOCCOCCOCCO1)NCc1c2ccccc2cc2ccccc12
• Title of publication: Preparation, solid-state characterization, and computational study of a crown ether attached to a squaramide.
• Authors of publication: Frontera, Antonio; Orell, Maria; Garau, Carolina; Quiñonero, David; Molins, Elies; Mata, Ignasi; Morey, Jeroni
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1437 - 1440
• a: 10.373 Å
• b: 10.925 Å
• c: 14.066 Å
• α: 83.18°
• β: 70.88°
• γ: 78.91°
• Cell volume: 1475.3 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: 0.2549
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No