Information card for entry 4515906

Structure parameters

• Formula: C18 H22 Cl N3 O5
• Calculated formula: C18 H22 Cl N3 O5
• SMILES: Clc1cccc(c1)CCNC1=C(N(=O)=O)[C@@H]2C([C@H](N1)CC(=O)C2)(OC)OC.Clc1cccc(c1)CCNC1=C(N(=O)=O)[C@H]2C([C@@H](N1)CC(=O)C2)(OC)OC
• Title of publication: Diastereoselective Synthesis of Morphan Derivatives by Michael and Hetero-Michael Addition of 1,1-Enediamines to Quinone Monoketals.
• Authors of publication: Hu, Xing-Mei; Luo, Da-Yun; Zi, Quan-Xing; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 8 - 21
• a: 7.372 ± 0.002 Å
• b: 19.312 ± 0.006 Å
• c: 13.785 ± 0.004 Å
• α: 90°
• β: 105.509 ± 0.003°
• γ: 90°
• Cell volume: 1891.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1879
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.4035
• Weighted residual factors for all reflections included in the refinement: 0.4392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No