Information card for entry 7224893

Structure parameters

• Common name: Furan
• Chemical name: 2-(2-naphthoyl)-3-(4-methoxyphenyl)-6, 6-dimethyl-2,3,6,7-tetrahydrobenzofuran-4(5H)-one
• Formula: C28 H26 O4
• Calculated formula: C28 H26 O4
• SMILES: CC1(C)CC(=O)C2=C(O[C@H](C(=O)c3ccc4c(c3)cccc4)[C@H]2c2ccc(cc2)OC)C1
• Title of publication: Cathepsin B, H and L inhibitors as cell proliferating agents: design, synthesis, computational and pharmacological studies of some novel 2-(2-naphthoyl)-6,6-dimethyl-3-aryl-2,3,6,7-tetrahydrobenzofuran-4(5H)-ones
• Authors of publication: Raghav, Neera; Jangra, Suman; Kumar, Ajay; Bhattacharyya, Shalmoli; Wadhwa, Deepak; Sindhu, Jayant
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 41
• Pages of publication: 34588
• a: 5.5906 ± 0.0006 Å
• b: 18.9078 ± 0.0019 Å
• c: 21.3233 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2254 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No