Information card for entry 7110181

Structure parameters

• Chemical name: unk
• Formula: C24 H25 N O
• Calculated formula: C24 H25 N O
• SMILES: O1[C@@H]2N([C@@H](c3c4c(ccc13)cccc4)c1ccccc1)CCCCCC2.O1[C@H]2N([C@H](c3c4c(ccc13)cccc4)c1ccccc1)CCCCCC2
• 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: 15.277 ± 0.0006 Å
• b: 12.2434 ± 0.0005 Å
• c: 20.3925 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3814.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1561
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.2398
• Weighted residual factors for all reflections included in the refinement: 0.3194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No