Information card for entry 2240420

Structure parameters

• Chemical name: 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
• Formula: C21 H16 O2 S2
• Calculated formula: C21 H16 O2 S2
• 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: 7.1679 ± 0.0011 Å
• b: 10.9915 ± 0.0017 Å
• c: 11.2041 ± 0.0016 Å
• α: 75.491 ± 0.004°
• β: 83.148 ± 0.005°
• γ: 86.424 ± 0.005°
• Cell volume: 848 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes