Information card for entry 7060380

Structure parameters

• Common name: CGH7-05A 1-naphthyl-SO3-C6H3(2-Me)(4-COOH) CH7-04 from Acetone/Hexanes
• Formula: C18 H14 O5 S
• Calculated formula: C18 H14 O5 S
• SMILES: S(=O)(=O)(c1c2c(cccc2)ccc1)Oc1ccc(cc1C)C(=O)O
• Title of publication: Structural characterization of naphthalene sulfonamides and a sulfonate ester and their in vitro efficacy against Leishmania tarentolae promastigotes
• Authors of publication: Li, Edward W.; Katinas, Jade; Jones, Marjorie A.; Hamaker, Christopher G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4791 - 4801
• a: 7.9204 ± 0.0005 Å
• b: 8.7629 ± 0.0006 Å
• c: 11.5108 ± 0.0007 Å
• α: 93.616 ± 0.004°
• β: 92.555 ± 0.004°
• γ: 103.286 ± 0.004°
• Cell volume: 774.55 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No