Information card for entry 7157978

Structure parameters

• Formula: C17 H15 Cl3 O3
• Calculated formula: C17 H15 Cl3 O3
• Title of publication: Synthesis of fused 1,2-naphthoquinones with cytotoxic activity using a one-pot three-step reaction.
• Authors of publication: Nechaev, Anton A.; Jagtap, Pratap R.; BaŽíková, Ema; Neumannová, Johana; Císařová, Ivana; Matoušová, Eliška
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 3434 - 3440
• a: 21.5473 ± 0.0006 Å
• b: 6.9275 ± 0.0002 Å
• c: 10.8993 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1626.93 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No