Information card for entry 7104167

Structure parameters

• Common name: tetramethyl 1-methyl-2-oxo-6-hydroxybicyclo(1.3.3)nonane- 1,3,5,7-tetracarboxylate
• Formula: C18 H22 O10
• Calculated formula: C18 H22 O10
• SMILES: [C@]12(C[C@@](C(=C(C1)C(=O)OC)O)(C[C@@](C2=O)(C)C(=O)OC)C(=O)OC)C(=O)OC.[C@@]12(C[C@](C(=C(C1)C(=O)OC)O)(C[C@](C2=O)(C)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Synthesis and isotopic labeling of a naturally occurring alkyl-thiadiamondoid.
• Authors of publication: Russo, Vincenzo; Allen, John; Ball, Zachary T
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 595 - 596
• a: 16.4 ± 0.003 Å
• b: 11.699 ± 0.002 Å
• c: 19.703 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3780.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Ambient diffracton pressure: 101.33 kPa
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No