Information card for entry 1503494

Structure parameters

• Formula: C25 H27 N3 O4
• Calculated formula: C25 H27 N3 O4
• SMILES: O1C2=C([C@@H]3[C@@H]([C@H]1c1ccccc1)C[C@@H](N(=O)=O)[C@@H](C3)c1ccccc1)C(=O)N(CN2C)C
• 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: 6.1676 ± 0.0009 Å
• b: 13.819 ± 0.002 Å
• c: 26.298 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2241.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1173
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No