Information card for entry 7121864

Structure parameters

• Chemical name: (7S,7aS)-dimethyl 7-acetoxy-3,7,7a-trimethyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5(2H)-dicarboxylate
• Formula: C18 H24 O7
• Calculated formula: C18 H24 O7
• Title of publication: Rhodium-catalyzed [(3+2)+1] carbocyclizations of alkynylidenecyclopropanes with carbon monoxide: construction of polysubstituted bicyclohexa-2,5-dienones.
• Authors of publication: Burnie, Andrew J.; Evans, P. Andrew
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 55
• Pages of publication: 7621 - 7624
• a: 7.31 ± 0.0005 Å
• b: 24.5621 ± 0.0013 Å
• c: 10.1151 ± 0.0007 Å
• α: 90°
• β: 91.383 ± 0.002°
• γ: 90°
• Cell volume: 1815.6 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No