Information card for entry 2243287

Structure parameters

• Chemical name: 1,3-Bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane
• Formula: C23 H28 O4
• Calculated formula: C23 H28 O4
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane
• Authors of publication: Taia, Abdelmaoujoud; Essaber, Mohamed; Hökelek, Tuncer; Aatif, Abdeljalil; Mague, Joel T.; Alsalme, Ali; Al-Zaqri, Nabil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 344 - 348
• a: 15.4741 ± 0.0005 Å
• b: 5.0224 ± 0.0002 Å
• c: 25.518 ± 0.0009 Å
• α: 90°
• β: 99.858 ± 0.002°
• γ: 90°
• Cell volume: 1953.9 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes