Information card for entry 1503455

Structure parameters

• Formula: C12 H16 Br N3 O2 S
• Calculated formula: C12 H16 Br N3 O2 S
• SMILES: c1(c(ccc(c1)CC(=N\N)/C(=O)NCCSC)O)Br
• Title of publication: Defining the Mechanism of Action and Enzymatic Selectivity of Psammaplin A against Its Epigenetic Targets.
• Authors of publication: Baud, Matthias G. J.; Leiser, Thomas; Haus, Patricia; Samlal, Sharon; Wong, Ai Ching; Wood, Robert J.; Petrucci, Vanessa; Gunaratnam, Mekala; Hughes, Siobhan M.; Buluwela, Lakjaya; Turlais, Fabrice; Neidle, Stephen; Meyer-Almes, Franz-Josef; White, Andrew J. P.; Fuchter, Matthew J.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2012
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1731 - 1750
• a: 10.18411 ± 0.00014 Å
• b: 14.96067 ± 0.00018 Å
• c: 9.13052 ± 0.00013 Å
• α: 90°
• β: 99.2862 ± 0.0014°
• γ: 90°
• Cell volume: 1372.9 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No