Information card for entry 7062295

Structure parameters

• Formula: C23 H24 N4 O2 S
• Calculated formula: C23 H24 N4 O2 S
• SMILES: S=C1N[C@]2([C@]3(N1CCc1c3[nH]c3ccccc13)C)c1c(N(C2=O)C)cccc1.OC.S=C1N[C@@]2([C@@]3(N1CCc1c3[nH]c3ccccc13)C)c1c(N(C2=O)C)cccc1.OC
• Title of publication: Design, synthesis and evaluation of multi-pharmacophore-containing spiropolycyclic harmaline-based hybrids as anticancer agents
• Authors of publication: Chen, Shuang; Yu, Ze-Hua; Wang, Wei-Na; Chen, Zi-Yue; Pan, Bo-Wen; Chen, Lin; Zhou, Ying; Liu, Xiong-Wei; Liu, Xiong-Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 13
• Pages of publication: 6073 - 6085
• a: 16.19 ± 0.0003 Å
• b: 9.4816 ± 0.0001 Å
• c: 14.9584 ± 0.0003 Å
• α: 90°
• β: 113.201 ± 0.002°
• γ: 90°
• Cell volume: 2110.52 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No