Information card for entry 1503493

Structure parameters

• Formula: C21 H21 N O4
• Calculated formula: C21 H21 N O4
• SMILES: O=C1O[C@@H]([C@@H]2[C@@H](C1)C[C@H]([C@H](N(=O)=O)C2)c1ccccc1)c1ccccc1.O=C1O[C@H]([C@H]2[C@H](C1)C[C@@H]([C@@H](N(=O)=O)C2)c1ccccc1)c1ccccc1
• 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: 11.8807 ± 0.001 Å
• b: 19.0098 ± 0.0016 Å
• c: 8.062 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1820.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No