Information card for entry 1504054

Structure parameters

• Formula: C22 H16 Br N O
• Calculated formula: C22 H16 Br N O
• SMILES: Brc1ccc(C(=O)[C@H](c2c[nH]c3c2cccc3)c2ccccc2)cc1
• Title of publication: N-heterocyclic carbene-catalyzed cross-coupling of aldehydes with arylsulfonyl indoles.
• Authors of publication: Li, Yi; Shi, Fu-Qiang; He, Qing-Li; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3182 - 3185
• a: 6.195 ± 0.0007 Å
• b: 7.802 ± 0.0008 Å
• c: 35.452 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1713.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No