Information card for entry 1553265

Structure parameters

• Formula: C27 H26 N2 O2
• Calculated formula: C27 H26 N2 O2
• SMILES: [nH]1c2c(nc1c1c(OC)cccc1)c1c(occ1C)c1c2c2CCCC(c2cc1)(C)C
• 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: 12.27 ± 0.0003 Å
• b: 21.5852 ± 0.0004 Å
• c: 8.2015 ± 0.0003 Å
• α: 90°
• β: 99.774 ± 0.003°
• γ: 90°
• Cell volume: 2140.64 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0462
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No