Information card for entry 7117331

Structure parameters

• Formula: C25 H22 Br N O5
• Calculated formula: C25 H22 Br N O5
• SMILES: Brc1ccc(cc1)[C@H]1N(c2c(O)cccc2)C(=O)C[C@]1(OCc1ccccc1)C(=O)OC.Brc1ccc(cc1)[C@@H]1N(c2c(O)cccc2)C(=O)C[C@@]1(OCc1ccccc1)C(=O)OC
• Title of publication: Divergent synthesis of chiral heterocycles via sequencing of enantioselective three-component reactions and one-pot subsequent cyclization reactions
• Authors of publication: Min Tang; Dong Xing; Haoxi Huang; Wenhao Hu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10612
• a: 9.6542 ± 0.0008 Å
• b: 10.7705 ± 0.0009 Å
• c: 12.1323 ± 0.0009 Å
• α: 87.694 ± 0.002°
• β: 71.902 ± 0.002°
• γ: 69.127 ± 0.002°
• Cell volume: 1116.89 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7117328
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No