Information card for entry 7158200

Structure parameters

• Formula: C36 H29 Cl6 N3 O2
• Calculated formula: C36 H29 Cl6 N3 O2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O=C1c2c(N(c3ccc(cc3)C(C)(C)C)c3c1c1nc4c(nc1c(OC)c3)cc1c(c4)cccc1)cccc2
• Title of publication: Access to fused π-extended acridone derivatives through a regioselective oxidative demethylation.
• Authors of publication: Ding, Weiwei; Zhang, Gang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 32
• Pages of publication: 6985 - 6989
• a: 11.5804 ± 0.0004 Å
• b: 12.1813 ± 0.0006 Å
• c: 12.9925 ± 0.0005 Å
• α: 101.203 ± 0.004°
• β: 101.376 ± 0.003°
• γ: 103.039 ± 0.003°
• Cell volume: 1694.85 ± 0.13 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No