Information card for entry 4103941

Structure parameters

• Formula: C18 H14 Br N O
• Calculated formula: C18 H14 Br N O
• SMILES: Brc1ccc2N[C@]3(C(=O)C=C([C@H]3c2c1)c1ccccc1)C
• Title of publication: Asymmetric C2-C3 Cyclopentannulation of the Indole Ring
• Authors of publication: José Barluenga; Eva Tudela; Alfredo Ballesteros; Miguel Tomás
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2096 - 2097
• a: 18.7195 ± 0.0001 Å
• b: 8.7594 ± 0.0001 Å
• c: 18.3245 ± 0.0001 Å
• α: 90°
• β: 100.125 ± 0.001°
• γ: 90°
• Cell volume: 2957.9 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No