Information card for entry 7104351

Structure parameters

• Common name: (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)-1,2- diphenylcyclobutane -1,2-diyl dibenzoate
• Chemical name: (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)-1,2-diphenylcyclobutane -1,2-diyl dibenzoate
• Formula: C36 H28 O8
• Calculated formula: C36 H28 O8
• SMILES: O([C@]1(/C(=C\C(=O)OC)C(=C/C(=O)OC)/[C@@]1(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1)C(=O)c1ccccc1.O([C@@]1(/C(=C\C(=O)OC)C(=C/C(=O)OC)/[C@]1(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Ambiphilic allenes: synthesis and reactivity.
• Authors of publication: Tejedor, David; Méndez-Abt, Gabriela; González-Platas, Javier; Ramírez, Miguel A; García-Tellado, Fernando
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 2368 - 2370
• a: 31.764 ± 0.003 Å
• b: 10.873 ± 0.001 Å
• c: 18.823 ± 0.002 Å
• α: 90°
• β: 91.707 ± 0.005°
• γ: 90°
• Cell volume: 6498 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No