Information card for entry 7044452

Structure parameters

• Formula: C49 H63 B N O4 P
• Calculated formula: C49 H63 B N O4 P
• SMILES: C(=O)(C1C(C(=O)OC)(C2CCCCC2)B(C2CCCCC2)N(c2c(cccc2C(C)C)C(C)C)P=1(c1ccccc1)c1ccccc1)OC.c1(ccccc1)C
• Title of publication: Catalyst Free Boron Carbon Bond Cleavage and Facile Formation of Five-membered PNBCC Heterocycles
• Authors of publication: Dasgupta, Rajarshi; Panda, Atanu; Pal, Shiv; Veetil Muhasina, Puthan; De, Susmita; Parameswaran, Pattiyil; Khan, Shabana
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.6838 ± 0.0012 Å
• b: 12.185 ± 0.0012 Å
• c: 17.8138 ± 0.0018 Å
• α: 75.008 ± 0.004°
• β: 76.864 ± 0.004°
• γ: 89.922 ± 0.003°
• Cell volume: 2177.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No