Information card for entry 4031890

Structure parameters

• Formula: C16 H16 N O4
• Calculated formula: C16 H16 N O4
• SMILES: O=C1N(OC)[C@@]2(O)[C@@H](c3c1cc(c(C)c3)C)CC(=O)C=C2.O=C1N(OC)[C@]2(O)[C@H](c3c1cc(c(C)c3)C)CC(=O)C=C2
• Title of publication: Kinetic Control of Rh(III)-Catalyzed Annulation of C-H Bonds with Quinones: Chemoselective Synthesis of Hydrophenanthridinones and Phenanthridinones.
• Authors of publication: Yang, Wei; Wang, Jingyi; Wei, Zhonglin; Zhang, Qian; Xu, Xianxiu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1675 - 1680
• a: 7.6471 ± 0.0008 Å
• b: 10.1457 ± 0.0011 Å
• c: 10.4036 ± 0.0011 Å
• α: 108.059 ± 0.002°
• β: 102.095 ± 0.002°
• γ: 102.883 ± 0.002°
• Cell volume: 713.47 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No