Information card for entry 7107011

Structure parameters

• Formula: C11 H13 N O3
• Calculated formula: C11 H13 N O3
• SMILES: [C@H]1(CN=C(c2ccccc2)O1)[C@@H](CO)O
• Title of publication: A Lewis acid initiated intramolecular cyclization of benzylidene acetal with an azide functional group: novel synthesis of oxazolines and oxazines
• Authors of publication: Amit Banerjee; Ponminor Senthil Kumar; Sundarababu Baskaran
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12218
• a: 4.8977 ± 0.0002 Å
• b: 9.8763 ± 0.0003 Å
• c: 10.9901 ± 0.0004 Å
• α: 90°
• β: 93.229 ± 0.002°
• γ: 90°
• Cell volume: 530.76 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No