Information card for entry 4110135

Structure parameters

• Formula: C14 H13 Br N2 O
• Calculated formula: C14 H13 Br N2 O
• SMILES: Brc1ccc2[nH]c3[C@@H]4N(C(=O)CC4)CCc3c2c1
• Title of publication: Enantioselective Pictet-Spengler-Type Cyclizations of Hydroxylactams: H-Bond Donor Catalysis by Anion Binding
• Authors of publication: Izzat T. Raheem; Parvinder S. Thiara; Emily A. Peterson; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13404 - 13405
• a: 12.795 ± 0.004 Å
• b: 13.528 ± 0.005 Å
• c: 18.54 ± 0.006 Å
• α: 80.228 ± 0.005°
• β: 87.238 ± 0.006°
• γ: 89.993 ± 0.005°
• Cell volume: 3158.8 ± 1.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No