Information card for entry 7220077

Structure parameters

• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: N1(CC[NH2+]CC1)c1ccccc1.Oc1c(cc2c(c1)cccc2)C(=O)[O-]
• Title of publication: Supramolecular Assemblies of 2-hydroxy-3-naphthoic Acid and N-Heterocycles via Various Strong Hydrogen Bonds and Weak X•••π (X= C‒H, π) Interactions
• Authors of publication: Pan, Yanyan; Xing, Peiqi; Geng, Xiujuan; Zhu, Yujing; Liu, Faqian; Wang, Lei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.2836 ± 0.0006 Å
• b: 8.1666 ± 0.001 Å
• c: 34.87 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1789.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1138
• 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