Information card for entry 2211871

Structure parameters

• Chemical name: Methyl 2,2',7'-trihydroxy-1,1'-binaphthalene-3-carboxylate acetone solvate
• Formula: C25 H22 O6
• Calculated formula: C25 H22 O6
• SMILES: C(=O)(c1cc2ccccc2c(c1O)c1c(ccc2ccc(cc12)O)O)OC.CC(=O)C
• Title of publication: Methyl 2,2',7'-trihydroxy-1,1'-binaphthalene-3-carboxylate acetone solvate
• Authors of publication: Xiu-Zhen Wang; Zhao-Xuen Lian; Zun-Le Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m392 - m393
• a: 13.477 ± 0.004 Å
• b: 12.062 ± 0.004 Å
• c: 14.049 ± 0.004 Å
• α: 90°
• β: 109.223 ± 0.006°
• γ: 90°
• Cell volume: 2156.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes