Information card for entry 1513400

Structure parameters

• Formula: C18 H24 O3
• Calculated formula: C18 H24 O3
• SMILES: c12c(c3c(c4c1CCCOC4)CCCOC3)CCCOC2
• Title of publication: Expedient Synthesis of C3-Symmetric Hexasubstituted Benzenes via Nicholas Reaction/[2 + 2 + 2] Cycloaddition. New Platforms for Molecular Recognition.
• Authors of publication: Carrillo, Romen; Martín, Tomás; López-Rodríguez, Matías; Pinacho Crisóstomo, Fernando
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 552 - 555
• a: 8.676 ± 0.003 Å
• b: 9.259 ± 0.004 Å
• c: 10.498 ± 0.004 Å
• α: 89.26 ± 0.03°
• β: 76.85 ± 0.04°
• γ: 66.87 ± 0.04°
• Cell volume: 752.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No