Information card for entry 1505864

Structure parameters

• Chemical name: Bicyclo[1.1.1]pentane-1,2,3,4-tetracarboxylic acid 2,4-dimethyl ester
• Formula: C11 H12 O8
• Calculated formula: C11 H12 O8
• SMILES: C12(C(C(C2C(=O)OC)(C1)C(=O)O)C(=O)OC)C(=O)O
• Title of publication: cis-endo-Bicyclo[1.1.1]pentane-1,2,3,4- tetracarboxylic acid and its derivatives.
• Authors of publication: Mazal, Ctibor; Skarka, Ondrej; Kaleta, Jirí; Michl, Josef
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 749 - 752
• a: 8.3528 ± 0.0017 Å
• b: 11.293 ± 0.002 Å
• c: 27.476 ± 0.006 Å
• α: 89.93 ± 0.03°
• β: 89.86 ± 0.03°
• γ: 73.88 ± 0.03°
• Cell volume: 2489.9 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No