Information card for entry 4025060

Structure parameters

• Common name: UNGIII30
• Formula: C31 H47 N3 O9
• Calculated formula: C31 H47 N3 O9
• SMILES: O=C(NC1(Cc2c(C1)cc1c(c2)CC(NC(=O)OC(C)(C)C)(C(=O)OCC)C1)C(=O)OCC)OC(C)(C)C.N(C)(C=O)C
• 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: 10.7517 ± 0.0011 Å
• b: 36.694 ± 0.004 Å
• c: 9.4807 ± 0.001 Å
• α: 90°
• β: 115.835 ± 0.002°
• γ: 90°
• Cell volume: 3366.5 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.199
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No