Information card for entry 1502077

Structure parameters

• Formula: C15 H19 N O4
• Calculated formula: C15 H19 N O4
• SMILES: N1([C@@H]([C@@H]1C(=O)OC)C(=O)OCC)[C@@H](c1ccccc1)C
• Title of publication: Origins of selectivity in Brønsted acid-promoted diazoalkane-azomethine reactions (the aza-Darzens aziridine synthesis).
• Authors of publication: Troyer, Timothy L.; Muchalski, Hubert; Hong, Ki Bum; Johnston, Jeffrey N.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1790 - 1792
• a: 5.5539 ± 0.001 Å
• b: 9.0119 ± 0.0017 Å
• c: 14.952 ± 0.003 Å
• α: 90°
• β: 98.46 ± 0.004°
• γ: 90°
• Cell volume: 740.2 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No