Information card for entry 7152908

Structure parameters

• Chemical name: tert-Butyl 2,2'-(6-hydroxy-6-phenyl-1,4-diazepane-1,4-diyl)diacetate
• Formula: C23 H36 N2 O5
• Calculated formula: C23 H36 N2 O5
• SMILES: O=C(OC(C)(C)C)CN1CCN(CC(O)(C1)c1ccccc1)CC(=O)OC(C)(C)C
• Title of publication: Conformational analysis and synthetic approaches to polydentate perhydro-diazepine ligands for the complexation of gallium(iii).
• Authors of publication: Parker, David; Waldron, Bradley P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 2827 - 2838
• a: 5.7906 ± 0.0007 Å
• b: 9.5843 ± 0.0011 Å
• c: 20.978 ± 0.002 Å
• α: 81.025 ± 0.01°
• β: 87.158 ± 0.01°
• γ: 85.46 ± 0.01°
• Cell volume: 1145.6 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1141
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No