Information card for entry 7247591

Structure parameters

• Formula: C25 H28 N2 O7
• Calculated formula: C25 H28 N2 O7
• SMILES: C12(CC3(CC(C1)CC(C2)C3)c1c(ccc(c1)N(=O)=O)O)c1c(ccc(c1)N(=O)=O)O.C(=O)(C)C
• Title of publication: Multiple intermolecular interactions in guest inclusion by acyclic host compounds
• Authors of publication: Kawahata, Masatoshi; Yamamoto, Haruka; Tominaga, Masahide; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 44
• Pages of publication: 6137 - 6143
• a: 6.9004 ± 0.0007 Å
• b: 10.5029 ± 0.0011 Å
• c: 15.8453 ± 0.0017 Å
• α: 95.066 ± 0.004°
• β: 92.516 ± 0.004°
• γ: 100.761 ± 0.003°
• Cell volume: 1121.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No