Information card for entry 2200774

Structure parameters

• Formula: C23 H18 O3
• Calculated formula: C23 H18 O3
• SMILES: CCCOC12C(=O)C=Cc3c1c(ccc3)Oc1c2c2ccccc2cc1
• Title of publication: 1-Oxo-13c-propoxy-1,13c-dihydrodibenzo[<i>a</i>,<i>kl</i>]xanthene
• Authors of publication: Cai, Yue-Peng; Tan, Duan-Min; Liao, Miao-Fen; Su, Cheng-Yong; Xu, Zun-Le; Kang, Bei-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1014 - o1015
• a: 12.584 ± 0.003 Å
• b: 10.083 ± 0.002 Å
• c: 13.956 ± 0.003 Å
• α: 90°
• β: 102.57 ± 0.03°
• γ: 90°
• Cell volume: 1728.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes