Information card for entry 2202271

Structure parameters

• Formula: C16 H20 O5
• Calculated formula: C16 H20 O5
• SMILES: CC1(C=Cc2c(c(CCC(=O)O)c(OC)cc2O1)OC)C
• Title of publication: 3-(5,7-Dimethoxy-2,2-dimethyl-2<i>H</i>-benzo[<i>b</i>]pyran-6-yl)propionic acid: a potential inhibitor against Leishmania
• Authors of publication: Silva, M.; Napolitano, H. B.; Ellena, J.; Rocha, W. C.; Vieira, P. C.; Oliva, G.; Thiemann, O. H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1575 - o1577
• a: 23.3022 ± 0.0003 Å
• b: 10.2248 ± 0.0002 Å
• c: 15.0785 ± 0.0003 Å
• α: 90°
• β: 122.273 ± 0.001°
• γ: 90°
• Cell volume: 3037.6 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes