Information card for entry 2201034

Structure parameters

• Chemical name: 1-oxo-13c-methoxy-1,13c-dihydrodibenzo[a,kl]-xanthene
• Formula: C21 H16 O3
• Calculated formula: C21 H16 O3
• SMILES: O1c2cccc3c2C(OC)(C(=O)CC3)c2c1ccc1c2cccc1
• Title of publication: 13c-Methoxy-1,2,3,13c-tetrahydrodibenzo[<i>a,kl</i>]xanthan-1-one
• Authors of publication: Pang, Yi-Yan; Cai, Jiwen; Tan, Duan-Ming; Chen, Zhi-Ping; Xu, Zun-Le
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o526 - o527
• a: 7.736 ± 0.004 Å
• b: 11.104 ± 0.006 Å
• c: 18.183 ± 0.009 Å
• α: 90°
• β: 96.57 ± 0.011°
• γ: 90°
• Cell volume: 1551.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes