Information card for entry 4026905

Structure parameters

• Formula: C26 H26 Br2 N2 O3
• Calculated formula: C26 H26 Br2 N2 O3
• SMILES: Brc1ccc(N(C(=O)OCCC2=CCC=CCCC=CC2)C(=O)Nc2ccc(Br)cc2)cc1
• Title of publication: An Approach to Mimicking the Sesquiterpene Cyclase Phase by Nickel-Promoted Diene/Alkyne Cooligomerization
• Authors of publication: Dane Holte; Daniel C. G. Götz; Phil S. Baran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 825 - 842
• a: 12.4712 ± 0.0003 Å
• b: 12.558 ± 0.0003 Å
• c: 15.8397 ± 0.0004 Å
• α: 90°
• β: 96.244 ± 0.001°
• γ: 90°
• Cell volume: 2465.99 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No