Information card for entry 7224704

Structure parameters

• Chemical name: 6o
• Formula: C21 H20 Br N3 O2
• Calculated formula: C21 H20 Br N3 O2
• SMILES: Brc1ccc2n(cc(c2c1)C1N(N=C(c2c(OC)cccc2)C1)C(=O)C)C
• Title of publication: Synthesis, biological evaluation and molecular docking studies of novel 1-(4,5-dihydro-1H-pyrazol-1-yl)ethanone-containing 1-methylindol derivatives as potential tubulin assembling inhibitors
• Authors of publication: Yang, Meng-Ru; Qin, Ya-Juan; Chen, Chen; Zhang, Ya-Liang; Li, Bo-Yan; Liu, Tian-Bao; Gong, Hai-Bin; Wang, Bao-Zhong; Zhu, Hai-Liang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 36
• Pages of publication: 30412
• a: 16.5763 ± 0.0014 Å
• b: 8.0259 ± 0.0007 Å
• c: 15.6946 ± 0.0013 Å
• α: 90°
• β: 109.896 ± 0.002°
• γ: 90°
• Cell volume: 1963.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0821
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No