Information card for entry 7110184

Structure parameters

• Chemical name: unk
• Formula: C27 H25 N O2
• Calculated formula: C27 H25 N O2
• SMILES: Oc1c(c2c(cc1)cccc2)[C@H](N1[C@@H](c2ccccc2)COCC1)c1ccccc1.Oc1c(c2c(cc1)cccc2)[C@@H](N1[C@H](c2ccccc2)COCC1)c1ccccc1
• 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: 26.2548 ± 0.0011 Å
• b: 9.6138 ± 0.0006 Å
• c: 17.4876 ± 0.0007 Å
• α: 90°
• β: 103.593 ± 0.004°
• γ: 90°
• Cell volume: 4290.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No