Information card for entry 1513231

Structure parameters

• Formula: C29 H30 Br N O5
• Calculated formula: C29 H30 Br N O5
• SMILES: Brc1ccc(cc1)/C=C/[C@](O)([C@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC)C(=O)OC.Brc1ccc(cc1)/C=C/[C@@](O)([C@@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC)C(=O)OC
• Title of publication: Iron Porphyrin-Catalyzed Three-Component Reaction of Ethyl Diazoacetate with Aliphatic Amines and β,γ-Unsaturated α-Keto Esters.
• Authors of publication: Ma, Chaoqun; Xing, Dong; Zhai, Changwei; Che, Jiuwei; Liu, Shunying; Wang, Jue; Hu, Wenhao
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6140 - 6143
• a: 10.1046 ± 0.0007 Å
• b: 10.2534 ± 0.0007 Å
• c: 27.1451 ± 0.0019 Å
• α: 90°
• β: 98.586 ± 0.002°
• γ: 90°
• Cell volume: 2780.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No