Information card for entry 1503495

Structure parameters

• Formula: C25 H26 Br N3 O4
• Calculated formula: C25 H26 Br N3 O4
• SMILES: Brc1ccc([C@H]2[C@H](N(=O)=O)C[C@@H]3[C@H](O[C@H]4N(CN(C(=O)[C@@H]4[C@H]3C2)C)C)c2ccccc2)cc1
• Title of publication: Organocatalytic Michael-Knoevenagel-hetero-Diels-Alder reactions: an efficient asymmetric one-pot strategy to isochromene pyrimidinedione derivatives.
• Authors of publication: Hong, Bor-Cherng; Dange, Nitin S.; Ding, Chun-Feng; Liao, Ju-Hsiou
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 448 - 451
• a: 5.7843 ± 0.0007 Å
• b: 21.111 ± 0.003 Å
• c: 21.215 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2590.6 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No