Information card for entry 2005532

Structure parameters

• Chemical name: 4-Methoxy-2-(4,4-dimethyl-2-oxo-butan-1-ol)-1-naphthoic-acid-lactone
• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• SMILES: c12c3ccccc3c(cc1C(CC(=O)COC2=O)(C)C)OC
• Title of publication: 2-(1-Hydroxy-4,4-dimethyl-2-oxobutyl)-4-methoxy-1-naphtholactone
• Authors of publication: Nayak, N. P.; Mukherjee, A. K.; Mukherjee, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2510 - 2512
• a: 11.353 ± 0.001 Å
• b: 9.586 ± 0.001 Å
• c: 14.095 ± 0.001 Å
• α: 90 ± 0.01°
• β: 97.36 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 1521.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.1273
• Weighted residual factors for significantly intense reflections: 0.1201
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No