Information card for entry 7062296

Structure parameters

• Formula: C25 H26 N4 O S
• Calculated formula: C25 H26 N4 O S
• SMILES: S=C1N2[C@@](c3[nH]c4c(c3CC2)cccc4)([C@@]2(N1)c1c(N(C2=O)CC)ccc(c1)C)CC.S=C1N2[C@](c3[nH]c4c(c3CC2)cccc4)([C@]2(N1)c1c(N(C2=O)CC)ccc(c1)C)CC
• 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: 13.0162 ± 0.0001 Å
• b: 15.4077 ± 0.0002 Å
• c: 11.2315 ± 0.0001 Å
• α: 90°
• β: 98.516 ± 0.001°
• γ: 90°
• Cell volume: 2227.64 ± 0.04 ų
• Cell temperature: 295.55 ± 0.1 K
• Ambient diffraction temperature: 295.55 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No