Information card for entry 1514912

Structure parameters

• Formula: C46 H38 F N2 O7 P
• Calculated formula: C46 H38 F N2 O7 P
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3c1ccc(c3)F)[C@](C#N)(C(=O)OCC)C(=C[C@H]2C(=O)OC)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1CN1C(=O)[C@]2(c3c1ccc(c3)F)[C@@](C#N)(C(=O)OCC)C(=C[C@@H]2C(=O)OC)C(C(=O)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: 11.8143 ± 0.0014 Å
• b: 12.899 ± 0.0015 Å
• c: 16.002 ± 0.0019 Å
• α: 89.295 ± 0.003°
• β: 75.627 ± 0.003°
• γ: 66.226 ± 0.003°
• Cell volume: 2151.2 ± 0.4 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: 0.1486
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No