Information card for entry 7202914

Structure parameters

• Formula: C28 H30 N2 O3
• Calculated formula: C28 H30 N2 O3
• SMILES: c1(ccc(cc1)c1ccccc1)CC(=O)[O-].c1(ccccc1)[C@@H]([C@H](c1ccccc1)N)[NH3+].O.c1(ccc(cc1)c1ccccc1)CC(=O)[O-].c1(ccccc1)[C@H]([C@@H](c1ccccc1)N)[NH3+].O
• Title of publication: Chiral channel-like cavity which is tunable via changes in 21-column packing structure
• Authors of publication: Imai, Yoshitane; Kawaguchi, Kakuhiro; Asai, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 467
• a: 5.9129 ± 0.0007 Å
• b: 13.4826 ± 0.0016 Å
• c: 15.6657 ± 0.0018 Å
• α: 72.973 ± 0.002°
• β: 79.228 ± 0.002°
• γ: 83.562 ± 0.002°
• Cell volume: 1170.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0972
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No