Information card for entry 4033097

Structure parameters

• Formula: C14 H14 Br N O5
• Calculated formula: C14 H14 Br N O5
• SMILES: Brc1ccc2OC(=O)[C@@H]3CC[C@@](O)([C@@H](N(=O)=O)[C@@H]3c2c1)C
• Title of publication: Organocatalytic Enantioselective Michael-Acetalization-Henry Reaction Cascade of 2-Hydroxynitrostyrene and 5-Oxohexanal for the Entry to the Hexahydro-6H-benzo[c]chromenones with Four Consecutive Stereogenic Centers and an Approach to Aflatoxin Analogues.
• Authors of publication: Hsieh, Yu-You; Raja, Arun; Hong, Bor-Cherng; Kotame, Prakash; Chang, Wan-Chen; Lee, Gene-Hsiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12840 - 12848
• a: 9.9789 ± 0.0007 Å
• b: 7.0934 ± 0.0005 Å
• c: 11.0379 ± 0.0007 Å
• α: 90°
• β: 115.725 ± 0.0012°
• γ: 90°
• Cell volume: 703.87 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No