Information card for entry 7104692

Structure parameters

• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: O=C1N2C(CC1)(CCC2=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: 6.6259 ± 0.0005 Å
• b: 12.9816 ± 0.001 Å
• c: 14.3547 ± 0.0011 Å
• α: 90°
• β: 100.478 ± 0.001°
• γ: 90°
• Cell volume: 1214.13 ± 0.16 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: 0.0542
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No