Information card for entry 7220075

Structure parameters

• Formula: C17 H17 N3 O5
• Calculated formula: C17 H17 N3 O5
• SMILES: Oc1c(cc2c(c1)cccc2)C(=O)[O-].[nH+]1c(OC)cc(nc1N)OC
• 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: 7.8075 ± 0.0006 Å
• b: 9.3259 ± 0.0005 Å
• c: 12.6323 ± 0.001 Å
• α: 97.038 ± 0.006°
• β: 107.168 ± 0.007°
• γ: 109.563 ± 0.006°
• Cell volume: 802.65 ± 0.12 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: 0.0857
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No