Information card for entry 7106125

Structure parameters

• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: c12ccccc1C(=O)[C@]13[C@@H](CCO3)O[C@H](CN21)C.c12ccccc1C(=O)[C@@]13[C@H](CCO3)O[C@@H](CN21)C
• Title of publication: Stereoselective synthesis of oxazino [4,3-a]indoles employing oxa-Pictet-Spengler reaction of indoles bearing N-tethered vinylogous caronate
• Authors of publication: Santosh J. Gharpure; A. M. Sathiyanarayanan
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3625
• a: 6.0511 ± 0.0001 Å
• b: 14.5244 ± 0.0005 Å
• c: 14.0584 ± 0.0005 Å
• α: 90°
• β: 100.186 ± 0.002°
• γ: 90°
• Cell volume: 1216.1 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No