Information card for entry 1512303

Structure parameters

• Formula: C22 H16 Cl O P
• Calculated formula: C22 H16 Cl O P
• SMILES: Clc1ccc(/C=C/C2=Cc3c(P2(=O)c2ccccc2)cccc3)cc1
• Title of publication: Synthesis of 2-Alkenyl- and 2-Alkynyl-benzo[b]phospholes by Using Palladium-Catalyzed Cross-Coupling Reactions.
• Authors of publication: Matano, Yoshihiro; Hayashi, Yukiko; Suda, Kayo; Kimura, Yoshifumi; Imahori, Hiroshi
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4458 - 4461
• a: 6.3504 ± 0.0002 Å
• b: 7.9511 ± 0.0003 Å
• c: 35.8818 ± 0.0012 Å
• α: 90°
• β: 94.457 ± 0.002°
• γ: 90°
• Cell volume: 1806.29 ± 0.11 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No