Information card for entry 2023284

Structure parameters

• Chemical name: [1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline–fumaric acid (1/0.5)
• Formula: C22 H23 N O6
• Calculated formula: C22 H23 N O6
• Title of publication: Crystal structures of two different multi-component crystals consisting of 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline and fumaric acid
• Authors of publication: Shibata, Hiroki; Sakon, Aya; Takata, Noriyuki; Takiyama, Hiroshi
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• a: 9.05718 ± 0.00012 Å
• b: 6.71363 ± 0.00011 Å
• c: 32.8419 ± 0.0004 Å
• α: 90°
• β: 95.9308 ± 0.0012°
• γ: 90°
• Cell volume: 1986.31 ± 0.05 ų
• Cell temperature: 99.99 ± 0.11 K
• Ambient diffraction temperature: 99.99 ± 0.11 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: 0.0347
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0424
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No