Information card for entry 2240421

Structure parameters

• Chemical name: 1,8-Diphenyl-14-oxatetracyclo[6.5.1.0^2,7^.0^9,13^] tetradeca-2,4,6-trien-10-one
• Formula: C25 H20 O2
• Calculated formula: C25 H20 O2
• Title of publication: Crystal structures and conformations of two Diels‒Alder adduct derivatives: 1,8-bis(thiophen-2-yl)-14-oxatetracyclo[6.5.1.0^2,7^.0^9,13^]tetradeca-2(7),3,5-trien-10-one and 1,8-diphenyl-14-oxatetracyclo[6.5.1.0^2,7^.0^9,13^] tetradeca-2,4,6-trien-10-one
• Authors of publication: Gopinath, S.; Narayanan, P.; Sethusankar, K.; Nandakumar, Meganathan; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 213 - 216
• a: 7.861 ± 0.0002 Å
• b: 16.7327 ± 0.0005 Å
• c: 14.226 ± 0.0004 Å
• α: 90°
• β: 91.583 ± 0.002°
• γ: 90°
• Cell volume: 1870.51 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes