Information card for entry 2015080

Structure parameters

• Chemical name: 3-mesityl-3-methylcyclobutyl 3-methylnaphtho[1,2-b]furan-2-yl ketone
• Formula: C28 H28 O2
• Calculated formula: C28 H28 O2
• SMILES: O=C(C1CC(c2c(cc(cc2C)C)C)(C)C1)c1oc2c(c1C)ccc1ccccc21
• Title of publication: C—H···O, C—H···π and π‒π interactions in three benzofuran-2-yl ketone derivatives
• Authors of publication: Yilmaz, Veysel T.; Kazak, Canan; Kirilmis, Cumhur; Koca, Murat; Heinemann, Frank W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o438 - o441
• a: 7.3816 ± 0.0003 Å
• b: 8.2874 ± 0.0006 Å
• c: 34.591 ± 0.002 Å
• α: 90°
• β: 95.487 ± 0.005°
• γ: 90°
• Cell volume: 2106.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes