Information card for entry 7110185

Structure parameters

• Chemical name: rac-(7aS,11R)-11-(4-Methoxy-phenyl)-7a.8,9,10-tetrahydro-11H-7-oxa-10a-aza-cyclopenta[b]phenanthrene
• Formula: C22 H21 N O2
• Calculated formula: C22 H21 N O2
• SMILES: c12c(c3c(O[C@H]4N(CCC4)[C@H]3c3ccc(cc3)OC)cc2)cccc1.c12c(c3c(O[C@@H]4N(CCC4)[C@@H]3c3ccc(cc3)OC)cc2)cccc1
• 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: 6.5142 ± 0.0006 Å
• b: 8.4766 ± 0.0007 Å
• c: 32.727 ± 0.003 Å
• α: 89.968 ± 0.006°
• β: 89.725 ± 0.006°
• γ: 72.066 ± 0.006°
• Cell volume: 1719.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No