Information card for entry 1506203

Structure parameters

• Formula: C13 H14 Br N O
• Calculated formula: C13 H14 Br N O
• SMILES: Brc1ccc([C@@H](OCCC#N)CC=C)cc1
• Title of publication: Synthesis and PKC binding of a new class of a-ring diversifiable bryostatin analogues utilizing a double asymmetric hydrogenation and cross-coupling strategy.
• Authors of publication: Wender, Paul A.; Horan, Joshua C.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4581 - 4584
• a: 5.5389 ± 0.0005 Å
• b: 8.4692 ± 0.0008 Å
• c: 27.111 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1271.8 ± 0.2 ų
• Cell temperature: 138 K
• Ambient diffraction temperature: 138 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No