Information card for entry 1553095

Structure parameters

• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: O(C)c1cc2c(C(=C\C(=O)OC)\CC2C)cc1
• Title of publication: Lewis acid catalyzed Nazarov type cyclization for the synthesis of a substituted indane framework: total synthesis of (±)-mutisianthol
• Authors of publication: Dethe, Dattatraya H.; Boda, Raghavender; Murhade, Ganesh M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 645
• a: 9.017 ± 0.0007 Å
• b: 12.174 ± 0.0009 Å
• c: 12.8341 ± 0.0009 Å
• α: 108.889 ± 0.002°
• β: 99.634 ± 0.002°
• γ: 109.852 ± 0.002°
• Cell volume: 1191.34 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1523
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2295
• Weighted residual factors for all reflections included in the refinement: 0.263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No