Information card for entry 1514910

Structure parameters

• Formula: C42 H31 F N3 O5 P
• Calculated formula: C42 H31 F N3 O5 P
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)F)C(C#N)(C#N)C(=O)C([C@]2(C(=O)OC)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)F)C(C#N)(C#N)C(=O)C([C@@]2(C(=O)OC)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Convenient Synthesis of Triphenylphosphanylidene Spiro[cyclopentane-1,3'-indolines] and Spiro[cyclopent[2]ene-1,3'-indolines] via Three-Component Reactions.
• Authors of publication: Han, Ying; Sheng, Yin-Jian; Yan, Chao-Guo
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2654 - 2657
• a: 10.3434 ± 0.0008 Å
• b: 10.8351 ± 0.0009 Å
• c: 17.8432 ± 0.0014 Å
• α: 88.992 ± 0.005°
• β: 74.957 ± 0.004°
• γ: 66.544 ± 0.004°
• Cell volume: 1763.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No