Information card for entry 7109974

Structure parameters

• Formula: C14 H21 N O4
• Calculated formula: C14 H21 N O4
• SMILES: O(C(=O)N1[C@@]2(C(=O)OCC2)C(=C)[C@@H](C1)C)C(C)(C)C.O(C(=O)N1[C@]2(C(=O)OCC2)C(=C)[C@H](C1)C)C(C)(C)C
• Title of publication: Phosphazene-catalyzed intramolecular cyclization of nitrogen-tethered alkynyl esters
• Authors of publication: Azusa Kondoh; Kenichi Ando; Masahiro Terada
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10254
• a: 15.235 ± 0.003 Å
• b: 6.1555 ± 0.0011 Å
• c: 15.923 ± 0.003 Å
• α: 90°
• β: 109.641 ± 0.008°
• γ: 90°
• Cell volume: 1406.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No