Information card for entry 4029312

Structure parameters

• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: O1CC(c2ccccc2)C=C(C1)C(=O)c1ccccc1
• Title of publication: Lewis Acid Mediated Intramolecular C-C Bond Formation of Alkyne-Epoxide Leading to Six-Membered Nitrogen and Oxygen Heterocycles.
• Authors of publication: Ghosh, Priya; Saha, Pipas; Bondalapati, Somasekhar; Indukuri, Kiran; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 4119 - 4124
• a: 12.3796 ± 0.0015 Å
• b: 10.5493 ± 0.0015 Å
• c: 11.3168 ± 0.0013 Å
• α: 90°
• β: 106.991 ± 0.008°
• γ: 90°
• Cell volume: 1413.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No