Information card for entry 4033788

Structure parameters

• Formula: C21 H25 Br2 N O S
• Calculated formula: C21 H25 Br2 N O S
• SMILES: [C@@]1(c2cc(Br)ccc2CCC1)(Cc1c(Br)cccc1)NS(=O)C(C)(C)C
• Title of publication: Enantioselective Synthesis, DFT Calculations, and Preliminary Antineoplastic Activity of Dibenzo 1-Azaspiro[4.5]decanes on Drug-Resistant Leukemias.
• Authors of publication: Mendes, Joseane A.; Merino, Pedro; Soler, Tatiana; Salustiano, Eduardo J.; Costa, Paulo R. R.; Yus, Miguel; Foubelo, Francisco; Buarque, Camilla D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 2219 - 2233
• a: 8.2746 ± 0.0005 Å
• b: 10.5612 ± 0.0006 Å
• c: 25.1263 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.8 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No