Information card for entry 4022123

Structure parameters

• Formula: C27 H27 Br N4 O3
• Calculated formula: C27 H27 Br N4 O3
• SMILES: Br[C@@H](C(=O)N1[C@H](c2ccccc2)CC[C@H]1c1ccccc1)[C@@H](c1ccc(OC)c(OC)c1)N=N#N
• Title of publication: Highly Regio- and Stereoselective Asymmetric Bromoazidation of Chiral α,β-Unsaturated Carboxylic Acid Derivatives: Scope and Limitations
• Authors of publication: Saumen Hajra; Manishabrata Bhowmick; Debarshi Sinha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9237 - 9240
• a: 7.8188 ± 0.0008 Å
• b: 19.673 ± 0.002 Å
• c: 33.422 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5141 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1378
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No