Information card for entry 4512728

Structure parameters

• Formula: C18 H14 O3
• Calculated formula: C18 H14 O3
• SMILES: Oc1cc2c(cc1OC(=O)c1cc(ccc1)C)cccc2
• Title of publication: Cocrystallization of 2,3-Dihydroxynaphthalene with Itspara-,meta-, andortho-Ditoluates: Insight into Cocrystal Formation and Clues for the Construction of Supramolecular Assemblies Capable of Intermolecular Acyl Group Transfer Reactivity
• Authors of publication: Tamboli, Majid I.; Bahadur, Vir; Gonnade, Rajesh G.; Shashidhar, Mysore S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1226
• a: 11.8212 ± 0.0009 Å
• b: 7.5692 ± 0.0006 Å
• c: 30.657 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.1 ± 0.4 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No