Information card for entry 4104395

Structure parameters

• Formula: C25 H22 Br N
• Calculated formula: C25 H22 Br N
• SMILES: Brc1ccc(CN2[C@@]3(c4ccccc4C=C[C@@]3(c3ccccc23)C)C)cc1
• Title of publication: Palladium-Catalyzed Asymmetric Dearomatization of Naphthalene Derivatives
• Authors of publication: Jorge García-Fortanet; Florian Kessler; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6676 - 6677
• a: 9.6774 ± 0.0007 Å
• b: 11.5225 ± 0.0008 Å
• c: 17.5094 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1952.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0264
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No