Information card for entry 4024349

Structure parameters

• Formula: C16 H14 Br N O2
• Calculated formula: C16 H14 Br N O2
• SMILES: Brc1ccc(cc1)[C@@H]1CC(=O)Oc2c(c(C)ccc2)N1
• Title of publication: An Unexpected N-Heterocyclic Carbene-Catalyzed Annulation of Enals and Nitroso Compounds
• Authors of publication: Limin Yang; Bin Tan; Fei Wang; Guofu Zhong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1744 - 1746
• a: 5.1367 ± 0.0002 Å
• b: 11.0649 ± 0.0005 Å
• c: 25.2522 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1435.26 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No