Information card for entry 7104690

Structure parameters

• Formula: C17 H21 N O4
• Calculated formula: C17 H21 N O4
• SMILES: O=N(=O)[C@]1(C[C@H]([C@@](O)(CC1)C)C(=O)C)C(=C)c1ccccc1.O=N(=O)[C@@]1(C[C@@H]([C@](O)(CC1)C)C(=O)C)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: 11.619 ± 0.0011 Å
• b: 12.2992 ± 0.0012 Å
• c: 11.3746 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No