Information card for entry 7200227

Structure parameters

• Formula: C22 H26 N2 O8
• Calculated formula: C22 H26 N2 O8
• SMILES: N1(CCN(CC1)C(=O)C)C(=O)C.OC(=O)c1c(O)cccc1.OC(=O)c1c(O)cccc1
• Title of publication: Co-crystallisation of benzoic acid derivatives with N-containing bases in solution and by mechanical grinding: stoichiometric variants, polymorphism and twinning
• Authors of publication: Skovsgaard, Signe; Bond, Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 444 - 453
• a: 7.5378 ± 0.0009 Å
• b: 7.9689 ± 0.0008 Å
• c: 9.6533 ± 0.0012 Å
• α: 70.378 ± 0.004°
• β: 77.017 ± 0.004°
• γ: 79.533 ± 0.004°
• Cell volume: 528.64 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No