Information card for entry 7155067

Structure parameters

• Chemical name: 2,3-dimethyl4-(5-hexylthiophen-2-yl)-1-oxo-2-phenyl-1,2-dihydronaphthalene-2,3-dicarboxylate
• Formula: C30 H30 O5 S
• Calculated formula: C30 H30 O5 S
• SMILES: C1(=O)c2ccccc2C(=C(C1(c1ccccc1)C(=O)OC)C(=O)OC)c1ccc(CCCCCC)s1
• Title of publication: Synthetic transformation of 1,3-diarylisobenzofuran-DMAD adducts: a facile preparation of tri-substituted α-naphthols.
• Authors of publication: Karunakaran, Jayachandran; Nandakumar, Meganathan; Senthil Kumar, Natarajan; Mohanakrishnan, Arasambattu K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4247 - 4259
• a: 7.4725 ± 0.0004 Å
• b: 12.9073 ± 0.0007 Å
• c: 14.9503 ± 0.0008 Å
• α: 105.607 ± 0.002°
• β: 103.985 ± 0.004°
• γ: 100.951 ± 0.005°
• Cell volume: 1296.5 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No