Information card for entry 2205805

Structure parameters

• Formula: C21 H14 O4
• Calculated formula: C21 H14 O4
• SMILES: O1[C@H]2c3cccc4Oc5c([C@](OC)(C(=O)[C@@H]12)c34)c1ccccc1cc5.O1[C@@H]2c3cccc4Oc5c([C@@](OC)(C(=O)[C@H]12)c34)c1ccccc1cc5
• Title of publication: 2,3-Epoxy-13c-methoxy-1,13c-dihydrodibenzo[<i>a</i>,<i>kl</i>]xanthan-1-one
• Authors of publication: Zhi-Peng Chen; Duan-Ming Tan; Cheng-Yong Su; Zun-Le Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1308 - o1309
• a: 10.5756 ± 0.0006 Å
• b: 10.5907 ± 0.0006 Å
• c: 14.4795 ± 0.0008 Å
• α: 90°
• β: 107.548 ± 0.001°
• γ: 90°
• Cell volume: 1546.28 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.1368
• 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: Yes