Information card for entry 7223632

Structure parameters

• Formula: C19 H19 N3 O2 S
• Calculated formula: C19 H19 N3 O2 S
• SMILES: S=C(Nc1c2c(ccc1)cccc2)NCc1n(c(cc(=O)c1O)C)C
• Title of publication: Synthesis and structural characterization, by spectroscopic and computational methods, of two fluorescent 3-hydroxy-4-pyridinone chelators bearing sulphorhodamine B and naphthalene
• Authors of publication: Rangel, Maria; Moniz, Tania; Coimbra, João T. S.; Bras, Natercia Fernandes; Cunha-Silva, Luis; Ramos, Maria Joao; Fernandes, Pedro Alexandrino; de Castro, Baltazar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.3122 ± 0.0004 Å
• b: 10.9139 ± 0.0006 Å
• c: 11.3222 ± 0.0006 Å
• α: 102.644 ± 0.002°
• β: 95.56 ± 0.002°
• γ: 106.19 ± 0.002°
• Cell volume: 834.58 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No