Information card for entry 4515907

Structure parameters

• Formula: C17 H21 N3 O5
• Calculated formula: C17 H21 N3 O5
• SMILES: N(Cc1ccccc1)C1=C(N(=O)=O)[C@H]2C(OC)(OC)[C@@H](N1)CC(=O)C2.N(Cc1ccccc1)C1=C(N(=O)=O)[C@@H]2C(OC)(OC)[C@H](N1)CC(=O)C2
• 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: 17.67 ± 0.03 Å
• b: 8.064 ± 0.012 Å
• c: 12.926 ± 0.019 Å
• α: 90°
• β: 102.53 ± 0.02°
• γ: 90°
• Cell volume: 1798 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1334
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No