Information card for entry 4036903

Structure parameters

• Formula: C33 H18 N2 O3
• Calculated formula: C33 H18 N2 O3
• SMILES: O1C2=C(C(c3c4nc5c(nc4c4c(c13)cccc4)cccc5)c1ccccc1)C(=O)c1c(C2=O)cccc1
• Title of publication: Insight into and Computational Studies of the Selective Synthesis of 6H-Dibenzo[b,h]xanthenes.
• Authors of publication: Carneiro, Paula F.; Pinto, Maria do Carmo F R; Marra, Roberta K. F.; Campos, Vinícius R; Resende, Jackson Antônio L C; Delarmelina, Maicon; Carneiro, José Walkimar M; Lima, Emerson S.; da Silva, Fernando de C; Ferreira, Vitor F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5525 - 5537
• a: 10.6689 ± 0.0004 Å
• b: 10.9978 ± 0.0005 Å
• c: 11.8961 ± 0.0006 Å
• α: 81.299 ± 0.002°
• β: 66.497 ± 0.001°
• γ: 62.702 ± 0.001°
• Cell volume: 1136.62 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No