Information card for entry 1514911

Structure parameters

• Formula: C39 H34 N3 O5 P
• Calculated formula: C39 H34 N3 O5 P
• SMILES: c1ccccc1P(c1ccccc1)(c1ccccc1)=C1[C@](C(=O)OC)([C@@]2(C(C1=O)(C#N)C#N)C(=O)N(c1c2cccc1)CCCC)OC.c1ccccc1P(c1ccccc1)(c1ccccc1)=C1[C@@](C(=O)OC)([C@]2(C(C1=O)(C#N)C#N)C(=O)N(c1c2cccc1)CCCC)OC
• 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: 11.5092 ± 0.0013 Å
• b: 20.748 ± 0.002 Å
• c: 18.3368 ± 0.0017 Å
• α: 90°
• β: 113.281 ± 0.006°
• γ: 90°
• Cell volume: 4022.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No