Information card for entry 1502529

Structure parameters

• Formula: C19 H14 Br N O5
• Calculated formula: C19 H14 Br N O5
• SMILES: Brc1cc2[C@@H]([C@@]3(C(=O)Oc2cc1)C(=O)c1ccccc1CC3)CN(=O)=O
• Title of publication: Asymmetric synthesis of 3,4-dihydrocoumarin motif with an all-carbon quaternary stereocenter via a Michael-acetalization sequence with bifunctional amine-thiourea organocatalysts.
• Authors of publication: Hong, Bor-Cherng; Kotame, Prakash; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5758 - 5761
• a: 12.3284 ± 0.0009 Å
• b: 5.9912 ± 0.0004 Å
• c: 12.3764 ± 0.0009 Å
• α: 90°
• β: 111.414 ± 0.0014°
• γ: 90°
• Cell volume: 851.04 ± 0.1 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: 0.0416
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No