Information card for entry 1517284

Structure parameters

• Formula: C22 H17 Br N2 O3
• Calculated formula: C22 H17 Br N2 O3
• SMILES: Brc1c2c(ccc1N1C=C[C@@H]3[C@@H](C)[C@H]1c1cccc(N(=O)=O)c1O3)cccc2
• Title of publication: Asymmetric Formation of Bridged Benzoxazocines through an Organocatalytic Multicomponent Dienamine-Mediated One-Pot Cascade.
• Authors of publication: Ransborg, Lars Krogager; Overgaard, Mette; Hejmanowska, Joanna; Barfüsser, Sebastian; Jørgensen, Karl Anker; Albrecht, Lukasz
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4182 - 4185
• a: 7.37972 ± 0.00012 Å
• b: 14.8985 ± 0.0002 Å
• c: 16.3419 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1796.74 ± 0.05 ų
• Cell temperature: 105 ± 7 K
• Ambient diffraction temperature: 105 ± 7 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: 0.0306
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No