Information card for entry 2238381

Structure parameters

• Chemical name: 4-[4-(Heptyloxy)benzoyloxy]phenyl 2-oxo-7-trifluoromethyl-2<i>H</i>-chromene-3-carboxylate
• Formula: C31 H27 F3 O7
• Calculated formula: C31 H27 F3 O7
• SMILES: CCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC(=O)c1cc2ccc(cc2oc1=O)C(F)(F)F
• Title of publication: 4-[4-(Heptyloxy)benzoyloxy]phenyl 2-oxo-7-trifluoromethyl-2<i>H</i>-chromene-3-carboxylate
• Authors of publication: Devarajegowda, H. C.; Palakshamurthy, B. S.; Harishkumar, H. N.; Suchetan, P. A.; Sreenivasa, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1355 - o1356
• a: 5.681 ± 0.0003 Å
• b: 16.036 ± 0.002 Å
• c: 16.2954 ± 0.0018 Å
• α: 68.94 ± 0.012°
• β: 88.914 ± 0.006°
• γ: 88.486 ± 0.007°
• Cell volume: 1384.8 ± 0.3 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: 0.1429
• Residual factor for significantly intense reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.2655
• Weighted residual factors for all reflections included in the refinement: 0.3162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes