Information card for entry 4033270

Structure parameters

• Formula: C15 H22 Cl2 N2 O5
• Calculated formula: C15 H22 Cl2 N2 O5
• SMILES: ClC1(Cl)C2(N(C(=O)N(C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
• Title of publication: Synthesis of 4,5-diazaspiro[2.3]hexanes and 1,2-diazaspiro[3.3]heptanes as hexahydropyridazine analogues.
• Authors of publication: Pancholi, Alpa K.; Iacobini, Gregory P.; Clarkson, Guy J.; Porter, David W.; Shipman, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 12.60521 ± 0.00006 Å
• b: 10.85069 ± 0.00004 Å
• c: 13.53848 ± 0.00007 Å
• α: 90°
• β: 102.191 ± 0.0005°
• γ: 90°
• Cell volume: 1809.97 ± 0.015 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No