Information card for entry 4038788

Structure parameters

• Formula: C22 H32 N2 O9 P2
• Calculated formula: C22 H32 N2 O9 P2
• SMILES: P(=O)(OC)(OC)[C@@H](c1cccc2c1[C@@H](OC(=C2P(=O)(OC)OC)C)N1NC(=O)CC1(C)C)C(=O)C.P(=O)(OC)(OC)[C@H](c1cccc2c1[C@H](OC(=C2P(=O)(OC)OC)C)N1NC(=O)CC1(C)C)C(=O)C
• Title of publication: Rh(III)-Catalyzed Dual C-H Functionalization/Cyclization Cascade by a Removable Directing Group: A Method for Synthesis of Polycyclic Fused Pyrano[<i>de</i>]Isochromenes.
• Authors of publication: Shu, Zhihao; Zhou, Jianhui; Li, Junyou; Cheng, Yilang; Liu, Hong; Wang, Dechuan; Zhou, Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12097 - 12107
• a: 10.246 ± 0.003 Å
• b: 21.331 ± 0.005 Å
• c: 12.725 ± 0.002 Å
• α: 90°
• β: 113.59 ± 0.008°
• γ: 90°
• Cell volume: 2548.7 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.1398
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No