Information card for entry 2311141

Structure parameters

• Chemical name: 9-(2-Hydroxy-6-oxocyclohex-1-en-1-yl)-2,3,4,9-tetrahydro-1<i>H</i>-xanthen-1-one
• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: O=C1C(=C(O)CCC1)C1c2ccccc2OC2=C1C(=O)CCC2
• Title of publication: 9-(2-Hy-droxy-6-oxocyclo-hex-1-en-1-yl)-2,3,4,9-tetra-hydro-1H-xanthen-1-one.
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 4
• Pages of publication: o616 - 7
• a: 13.442 ± 0.0018 Å
• b: 8.0015 ± 0.001 Å
• c: 14.2416 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1531.8 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No