Information card for entry 7118011

Structure parameters

• Formula: C26 H22 Br N O3
• Calculated formula: C26 H22 Br N O3
• SMILES: Brc1ccc(C(=O)Oc2cc(ccc2)N2CCC[C@@]3(C(=O)c4c([C@H]23)cccc4)C)cc1
• Title of publication: Enantioselective synthesis of fused heterocycles with contiguous stereogenic centers by chiral phosphoric acid catalyzed symmetry breaking
• Authors of publication: Keiji Mori; Ayaka Miyake; Takahiko Akiyama
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16107
• a: 6.2811 ± 0.001 Å
• b: 7.9645 ± 0.0012 Å
• c: 11.2853 ± 0.0018 Å
• α: 71.701 ± 0.001°
• β: 89.752 ± 0.002°
• γ: 81.716 ± 0.002°
• Cell volume: 529.91 ± 0.14 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0195
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.675
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No