Information card for entry 4025059

Structure parameters

• Common name: trans 1,4 bis-N-CBZ-1,4-dimethyl ester
• Chemical name: trans 1,4-bis-phenoxycarbonylamino-cyclohexane-1,4-dicarboxylic acid dimethyl ester
• Formula: C26 H30 N2 O8
• Calculated formula: C26 H30 N2 O8
• SMILES: C(=O)(NC1(C(=O)OC)CCC(NC(=O)OCc2ccccc2)(C(=O)OC)CC1)OCc1ccccc1
• Title of publication: Synthesis of Conformationally Constrained Diaminodicarboxylic Acid Derivatives
• Authors of publication: Robin A. Weatherhead; Michael D. Carducci; Eugene A. Mash
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8773 - 8778
• a: 10.2758 ± 0.0006 Å
• b: 7.1597 ± 0.0004 Å
• c: 16.6143 ± 0.001 Å
• α: 90°
• β: 92.775 ± 0.001°
• γ: 90°
• Cell volume: 1220.91 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No