Information card for entry 4025462

Structure parameters

• Formula: C12 H18 O4
• Calculated formula: C12 H18 O4
• SMILES: OC(=O)[C@H]1[C@@H]2[C@H](C)[C@H](C)[C@@H](C2)[C@@H]1C(=O)OC.OC(=O)[C@@H]1[C@H]2[C@@H](C)[C@@H](C)[C@H](C2)[C@H]1C(=O)OC
• Title of publication: Remote Exo/Endo Selectivity in Selective Monohydrolysis of Dialkyl Bicyclo[2.2.1]heptane-2,3-dicarboxylate Derivatives
• Authors of publication: Satomi Niwayama; Hanjoung Cho; Masoud Zabet-Moghaddam; Bruce R. Whittlesey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3775 - 3780
• a: 6.9411 ± 0.0008 Å
• b: 9.266 ± 0.0011 Å
• c: 10.4142 ± 0.0012 Å
• α: 98.81 ± 0.001°
• β: 101.15 ± 0.001°
• γ: 109.229 ± 0.001°
• Cell volume: 603.26 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1544
• 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