Information card for entry 2237705

Structure parameters

• Chemical name: 4-(Decyloxy)phenyl 2-oxo-7-trifluoromethyl-2<i>H</i>-chromene-3-carboxylate
• Formula: C27 H29 F3 O5
• Calculated formula: C27 H29 F3 O5
• SMILES: CCCCCCCCCCOc1ccc(cc1)OC(=O)c1cc2ccc(cc2oc1=O)C(F)(F)F
• Title of publication: 4-(Decyloxy)phenyl 2-oxo-7-trifluoromethyl-2<i>H</i>-chromene-3-carboxylate
• Authors of publication: Palakshamurthy, B. S.; Devarajegowda, H. C.; Srinivasa, H. T.; Sreenivasa, S.; Vijithkumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o621 - o622
• a: 27.85 ± 0.03 Å
• b: 9.281 ± 0.01 Å
• c: 9.981 ± 0.011 Å
• α: 90°
• β: 94.849 ± 0.018°
• γ: 90°
• Cell volume: 2571 ± 5 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 4
• 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: 0.1416
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes