Information card for entry 2004057

Structure parameters

• Chemical name: (1S,2R,3R,4S)-1,2-oxydo-3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: C[C@@H]1[C@@H](c2ccccc2)c2ccccc2[C@H]2N1O2
• Title of publication: First X-ray Determination of an Oxaziridinium Salt: (1<i>S</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>)-2,3-Dimethyl-4-phenyl-1,2,3,4-tetrahydro-1,2-epoxyisoquinolinium Tetrafluoroborate and (1<i>S</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydro-2,3-epoxyisoquinoline
• Authors of publication: Chiaroni, A.; Hanquet, G.; Lusinchi, M.; Riche, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2047 - 2050
• a: 9.13 ± 0.007 Å
• b: 15.082 ± 0.012 Å
• c: 9.506 ± 0.007 Å
• α: 90°
• β: 100.36 ± 0.03°
• γ: 90°
• Cell volume: 1287.6 ± 1.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for significantly intense reflections: 0.81
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No