Information card for entry 4025061

Structure parameters

• Formula: C34 H36 N2 O8
• Calculated formula: C34 H36 N2 O8
• SMILES: C1(Cc2cc3c(CC(C3)(NC(=O)OCc3ccccc3)C(=O)OCC)cc2C1)(NC(=O)OCc1ccccc1)C(=O)OCC
• 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: 7.7824 ± 0.0008 Å
• b: 9.1091 ± 0.0009 Å
• c: 11.1134 ± 0.0011 Å
• α: 98.037 ± 0.002°
• β: 106.442 ± 0.002°
• γ: 100.826 ± 0.002°
• Cell volume: 726.43 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No