Information card for entry 7154359

Structure parameters

• Formula: C24 H25 Br N2 O3
• Calculated formula: C24 H25 Br N2 O3
• SMILES: Brc1ccccc1[C@H](Nc1ccc(OC)cc1)[C@@H](N(=O)=O)[C@@H](c1ccccc1)CC.Brc1ccccc1[C@@H](Nc1ccc(OC)cc1)[C@H](N(=O)=O)[C@H](c1ccccc1)CC
• Title of publication: Stereoselective synthesis of 1,2-diamine containing indolines by a conjugate addition nitro-Mannich reaction.
• Authors of publication: Anderson, James C.; Campbell, Ian B.; Campos, Sebastien; Shannon, Jonathan; Tocher, Derek A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 170 - 177
• a: 15.139 ± 0.003 Å
• b: 10.0225 ± 0.0018 Å
• c: 30.107 ± 0.006 Å
• α: 90°
• β: 103.866 ± 0.003°
• γ: 90°
• Cell volume: 4435 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No