Information card for entry 7044453

Structure parameters

• Formula: C44 H59 B N O4 P
• Calculated formula: C44 H59 B N O4 P
• SMILES: P1(N(c2c(cccc2C(C)C)C(C)C)B(C(C=1C(=O)OCC)(C1CCCCC1)C(=O)OCC)C1CCCCC1)(c1ccccc1)c1ccccc1
• 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: 18.4589 ± 0.0007 Å
• b: 10.3146 ± 0.0004 Å
• c: 24.4094 ± 0.0009 Å
• α: 90°
• β: 104.138 ± 0.002°
• γ: 90°
• Cell volume: 4506.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1683
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No