Information card for entry 7104689

Structure parameters

• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: O=N(=O)[C@]1(C[C@@H]([C@](O)(CC1)C)C=O)C(=C)c1ccccc1.O=N(=O)[C@@]1(C[C@H]([C@@](O)(CC1)C)C=O)C(=C)c1ccccc1
• Title of publication: One-pot cascade Michael‒Michael‒Aldol condensation for diastereoselective synthesis of nitro-substituted cyclohexanes
• Authors of publication: Yunfeng Chen; Cheng Zhong; Xiaohua Sun; Novruz G. Akhmedov; Jeffrey L. Petersen; Xiaodong Shi
• Journal of publication: Chem. Commun.
• Year of publication: 2009
• Journal volume: 34
• Pages of publication: 5150 - 5152
• a: 14.4068 ± 0.0011 Å
• b: 6.3085 ± 0.0005 Å
• c: 16.3698 ± 0.0013 Å
• α: 90°
• β: 98.334 ± 0.001°
• γ: 90°
• Cell volume: 1472.1 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No