Information card for entry 1560123

Structure parameters

• Formula: C24 H28 N2 O6
• Calculated formula: C24 H28 N2 O6
• SMILES: [O-]C(=O)C(=O)O.O(C(=O)C1=C[C@@]2(CCC[NH+]3[C@@H]2c2n1c1c(c2CC3)cccc1)CC)CC
• Title of publication: Mechanochemical reactivity inhibited, prohibited and reversed by liquid additives: examples from crystal-form screens
• Authors of publication: Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Bordignon, Simone; Chierotti, Michele R.; Stratford, Samuel A.; Voinovich, Dario; Jones, William; Hasa, Dritan
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 3264 - 3269
• a: 17.9007 ± 0.0002 Å
• b: 6.3022 ± 0.0001 Å
• c: 20.9554 ± 0.0002 Å
• α: 90°
• β: 105.356 ± 0.001°
• γ: 90°
• Cell volume: 2279.66 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No