Information card for entry 1517911

Structure parameters

• Formula: C37.5 H34 N O2.5 P
• Calculated formula: C37.5 H34 N O2.5 P
• SMILES: P1(OC2(c3c1cc(c(c3)C)C)C(=O)N(c1c2cccc1)C)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C1CCCC1
• Title of publication: Rapid access to benzoxaphospholes and their spiro analogues by a three-component coupling involving arynes, phosphines, and activated ketones.
• Authors of publication: Bhunia, Anup; Roy, Tony; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5132 - 5135
• a: 10.0048 ± 0.0008 Å
• b: 12.7119 ± 0.001 Å
• c: 14.1663 ± 0.0011 Å
• α: 85.332 ± 0.004°
• β: 89.835 ± 0.004°
• γ: 72.674 ± 0.004°
• Cell volume: 1713.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No