Information card for entry 1507602

Structure parameters

• Formula: C27 H38 N O3 P
• Calculated formula: C27 H38 N O3 P
• SMILES: [P+](C(C(N(=O)=O)=C([O-])c1ccccc1)c1ccccc1)(CCCC)(CCCC)CCCC
• Title of publication: Preparation of Functional Phosphorus Zwitterions from Activated Alkanes, Aldehydes, and Tributylphosphine: Synthesis of Polysubstituted Furo[3,2-c]coumarins.
• Authors of publication: Lee, Chia-Jui; Jang, Yeong-Jiunn; Wu, Zong-Ze; Lin, Wenwei
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1906 - 1909
• a: 12.5968 ± 0.0003 Å
• b: 11.9364 ± 0.0003 Å
• c: 17.7064 ± 0.0005 Å
• α: 90°
• β: 91.668 ± 0.001°
• γ: 90°
• Cell volume: 2661.21 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No