Information card for entry 7119837

Structure parameters

• Formula: C16 H20 Cl N3 O2
• Calculated formula: C16 H20 Cl N3 O2
• SMILES: n1c(cc(Cl)c2cc(c(cc12)OC)OC)N1CCN(CC1)C
• Title of publication: Identification of diaminoquinazoline histone lysine methyltransferase structure activity relationships that allow for segregation of human G9a inhibition and anti-Plasmodium activity
• Authors of publication: Sundriyal, Sandeep; Chen, Patty; Lubin, Alexandra; Lueg, Gregor; Lu, Fengling; White, Andrew J. P.; Malmquist, Nicholas; Vedadi, Masoud; Scherf, Artur; Fuchter, Matthew
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2017
• a: 9.9885 ± 0.0004 Å
• b: 8.6548 ± 0.0004 Å
• c: 18.3874 ± 0.0007 Å
• α: 90°
• β: 103.256 ± 0.004°
• γ: 90°
• Cell volume: 1547.21 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No