Information card for entry 7110183

Structure parameters

• Chemical name: rac-(7aS,12R)-12-Phenyl-7a,8,10,11-tetrahydro-12H-7,9-dioxa-11a-aza-benzo[a]anthracene
• Formula: C21 H19 N O2
• Calculated formula: C21 H19 N O2
• SMILES: O1CCN2[C@@H](Oc3c(c4c(cc3)cccc4)[C@H]2c2ccccc2)C1.O1CCN2[C@H](Oc3c(c4c(cc3)cccc4)[C@@H]2c2ccccc2)C1
• 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: 16.6693 ± 0.0012 Å
• b: 6.1313 ± 0.0003 Å
• c: 17.7664 ± 0.0017 Å
• α: 90°
• β: 115.984 ± 0.011°
• γ: 90°
• Cell volume: 1632.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No