Information card for entry 1552442

Structure parameters

• Chemical name: 28a
• Formula: C34 H44 N6 O3 Si
• Calculated formula: C34 H44 N6 O3 Si
• SMILES: C[Si](C)(CCOCn1c2ncn(CC)c(=O)c2c(c2cc(NC(=O)C=C)ccc2)c1c1ccc(N2CCN(CC2)C)cc1)C
• Title of publication: Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S
• Authors of publication: Lategahn, Jonas; Keul, Marina; Klövekorn, Philip; Tumbrink, Hannah L.; Niggenaber, Janina; Müller, Matthias P.; Hodson, Luke; Flaßhoff, Maren; Hardick, Julia; Grabe, Tobias; Engel, Julian; Schultz-Fademrecht, Carsten; Baumann, Matthias; Ketzer, Julia; Mühlenberg, Thomas; Hiller, Wolf; Günther, Georgia; Unger, Anke; Müller, Heiko; Heimsoeth, Alena; Golz, Christopher; Blank-Landeshammer, Bernhard; Kollipara, Laxmikanth; Zahedi, René P.; Strohmann, Carsten; Hengstler, Jan G.; van Otterlo, Willem A. L.; Bauer, Sebastian; Rauh, Daniel
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.38 ± 0.002 Å
• b: 12.351 ± 0.003 Å
• c: 13.352 ± 0.003 Å
• α: 98.84 ± 0.03°
• β: 91.06 ± 0.03°
• γ: 106.73 ± 0.03°
• Cell volume: 1616.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.03 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: 0.107
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No