Information card for entry 2228530

Structure parameters

• Common name: Diels‒Alder Adduct of ethyl propiolate
• Chemical name: Ethyl 1,3,10,12-tetraphenyl-19,20- dioxahexacyclo[10.6.1.1^3,10^.0^2,11^.0^4,9^.0^13,18^]icosa- 4(9),5,7,13(18),14,16-hexaene-2-carboxylate
• Formula: C45 H34 O4
• Calculated formula: C45 H34 O4
• SMILES: [C@]12(c3ccccc3[C@@](c3ccccc3)(C3C1([C@]1(c4ccccc4[C@]3(c3ccccc3)O1)c1ccccc1)C(=O)OCC)O2)c1ccccc1.[C@@]12(c3ccccc3[C@](c3ccccc3)(C3C1([C@@]1(c4ccccc4[C@@]3(c3ccccc3)O1)c1ccccc1)C(=O)OCC)O2)c1ccccc1
• Title of publication: Ethyl 1,3,10,12-tetraphenyl-19,20-dioxahexacyclo[10.6.1.1^3,10^.0^2,11^.0^4,9^.0^13,18^]icosa-4(9),5,7,13(18),14,16-hexaene-2-carboxylate
• Authors of publication: Narayanan, P.; Sethusankar, K.; Nandhakumar, Meganathan; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3155
• a: 17.2498 ± 0.0004 Å
• b: 12.5137 ± 0.0003 Å
• c: 15.4118 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3326.77 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes