Information card for entry 4515829

Structure parameters

• Formula: C28 H28 N4 O3
• Calculated formula: C28 H28 N4 O3
• SMILES: CN(C)C[C@H]1OCCn2c3ccccc3c(c2)C2=C(C(=O)NC2=O)c2c3ccccc3n(c2)CC1
• Title of publication: Synthesis and Characterization of the Selective, Reversible PKC_β Inhibitor (9 S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9 H,18 H-5,21:12,17-dimethenodibenzo[ e,k]pyrrolo[3,4- h][1,4,13]oxadiazacyclohexadecine-18,20(19 H)-dione, Ruboxistaurin (LY333531).
• Authors of publication: Lewin, Anita H.; Brieaddy, Larry; Deschamps, Jeffrey R.; Imler, Gregory H.; Mascarella, S. Wayne; Reddy, P. Anantha; Carroll, F. Ivy
• Journal of publication: ACS chemical neuroscience
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 246 - 251
• a: 9.2036 ± 0.0002 Å
• b: 22.0461 ± 0.0005 Å
• c: 11.8589 ± 0.0003 Å
• α: 90°
• β: 90.067 ± 0.001°
• γ: 90°
• Cell volume: 2406.21 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No