Information card for entry 7220076

Structure parameters

• Formula: C17 H17 N3 O3
• Calculated formula: C17 H17 N3 O3
• SMILES: c1(cc2c(cc1O)cccc2)C(=O)[O-].[nH+]1c(cc(nc1N)C)C
• 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: 7.6965 ± 0.0005 Å
• b: 9.3446 ± 0.0006 Å
• c: 11.9676 ± 0.0009 Å
• α: 76.523 ± 0.006°
• β: 86.187 ± 0.006°
• γ: 67.033 ± 0.007°
• Cell volume: 770.38 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0817
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No