Information card for entry 7110187

Structure parameters

• Chemical name: rac-(1R,3S)-2-ethyl-3-methyl-1-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine
• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• SMILES: c12c(ccc3c1cccc3)O[C@H](N([C@@H]2c1ccccc1)CC)C.c12c(ccc3c1cccc3)O[C@@H](N([C@H]2c1ccccc1)CC)C
• Title of publication: Diastereoselective alpha-C-H functionalization of aliphatic N-heterocycles: an efficient route to ring fused oxazines
• Authors of publication: Sujit Mahato; Surajit Haldar; Chandan K. Jana
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 332
• a: 8.4433 ± 0.0003 Å
• b: 11.6711 ± 0.0004 Å
• c: 17.1926 ± 0.0006 Å
• α: 90°
• β: 94.061 ± 0.002°
• γ: 90°
• Cell volume: 1689.95 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1216
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No