Information card for entry 1503436

Structure parameters

• Formula: C15 H18 N2 O4
• Calculated formula: C15 H18 N2 O4
• SMILES: COC(=O)[C@@H]1C[C@H]2[C@@H](N1)N(c1ccccc21)C(=O)OCC
• Title of publication: Chemzymes: a new class of structurally rigid tricyclic amphibian organocatalyst inspired by natural product.
• Authors of publication: Xiao, Jian; Xu, Feng-Xia; Lu, Yun-Peng; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1220 - 1223
• a: 7.9402 ± 0.0002 Å
• b: 11.7992 ± 0.0003 Å
• c: 15.7954 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1479.84 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No