Information card for entry 4038657

Structure parameters

• Chemical name: (1R,2S,4R)-4-(methoxycarbonyl)-2-methylcyclohexane-1-carboxylic acid
• Formula: C10 H16 O4
• Calculated formula: C10 H16 O4
• Title of publication: Synthesis of 1-(tert-Butyl) 4-Methyl (1R,2S,4R)-2-Methylcyclohexane-1,4-Dicarboxylate from Hagemann's tert-Butyl Ester for an Improved Synthesis of BMS-986251.
• Authors of publication: Cornelius, Lyndon A. M.; Li, Jianqing; Smith, Daniel; Krishnananthan, Subramaniam; Yip, Shiuhang; Wu, Dauh-Rurng; Pawluczyk, Joseph; Aulakh, Darpandeep; Sarjeant, Amy A.; Kempson, James; Tino, Joseph A.; Mathur, Arvind; Dhar, T. G. Murali; Cherney, Robert J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.5884 ± 0.0006 Å
• b: 14.8739 ± 0.0009 Å
• c: 15.0818 ± 0.0009 Å
• α: 90.941 ± 0.003°
• β: 94.795 ± 0.004°
• γ: 102.677 ± 0.003°
• Cell volume: 2089.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No