Information card for entry 1554755

Structure parameters

• Common name: KCE2
• Formula: C22 H25 O5 P
• Calculated formula: C22 H25 O5 P
• SMILES: P1(=O)(Oc2ccccc2c2c1cc(c1c2CCC1)C(=O)OCCCC)OCC
• Title of publication: Alkenylation of phosphacoumarins via aerobic oxidative Heck reactions and their synthetic application to fluorescent benzophosphacoumarins.
• Authors of publication: Kim, Cheol-Eui; Son, Jeong-Yu; Shin, Seohyun; Seo, Boram; Lee, Phil Ho
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 908 - 911
• a: 7.8931 ± 0.0002 Å
• b: 9.4542 ± 0.0002 Å
• c: 14.3399 ± 0.0004 Å
• α: 89.1605 ± 0.0015°
• β: 82.9814 ± 0.0016°
• γ: 69.4905 ± 0.0014°
• Cell volume: 994.29 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No