Information card for entry 2220007

Structure parameters

• Chemical name: 13c-(2-Chloroethoxy)-1,13c-dihydro-2,3-epoxydibenzo[a,kl]xanthan-1-one
• Formula: C22 H15 Cl O4
• Calculated formula: C22 H15 Cl O4
• SMILES: ClCCO[C@]12C(=O)[C@@H]3O[C@@H]3c3cccc(Oc4c2c2c(cc4)cccc2)c13
• Title of publication: 13c-(2-Chloroethoxy)-1,13c-dihydro-2,3-epoxydibenzo[<i>a</i>,<i>kl</i>]xanthan-1-one
• Authors of publication: Chen, Jin-Xiang; Wang, Yu-Qin; Wu, Shu-Guang; Jiang, Zhi-Hong; Chen, Zhi-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2069
• a: 7.7966 ± 0.0013 Å
• b: 10.4468 ± 0.0018 Å
• c: 21.349 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1738.9 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes