Information card for entry 1553264

Structure parameters

• Formula: C26 H23 N3 O3
• Calculated formula: C26 H23 N3 O3
• SMILES: c1cc(ccc1c1[nH]c2c(c3c(coc3c3ccc4c(c23)CCCC4(C)C)C)n1)N(=O)=O
• Title of publication: Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.
• Authors of publication: Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2018
• Journal volume: 61
• Journal issue: 23
• Pages of publication: 10488 - 10501
• a: 7.738 ± 0.006 Å
• b: 10.534 ± 0.008 Å
• c: 14.044 ± 0.01 Å
• α: 70.163 ± 0.008°
• β: 86.367 ± 0.009°
• γ: 81.901 ± 0.008°
• Cell volume: 1065.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No