Information card for entry 7227603

Structure parameters

• Formula: C22 H15 Cl N4 O3
• Calculated formula: C22 H15 Cl N4 O3
• SMILES: Clc1cc(ccc1)c1nn(c(n1)N1C(=O)COC21C=CC(=O)C=C2)c1ccccc1
• Title of publication: Copper salt-catalyzed formation of a novel series of triazole–spirodienone conjugates with potent anticancer activity
• Authors of publication: Gu, Linghui; Wang, Peng; Zhong, Qiu; Deng, Yuxing; Xie, Jiangping; Liu, Fei; Xiao, Fan; Zheng, Shilong; Chen, Yue; Wang, Guangdi; He, Ling
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 9412
• a: 8.7564 ± 0.0018 Å
• b: 9.2855 ± 0.0018 Å
• c: 12.643 ± 0.003 Å
• α: 108.548 ± 0.004°
• β: 95.167 ± 0.004°
• γ: 96.016 ± 0.004°
• Cell volume: 960.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No