Information card for entry 1557602

Structure parameters

• Common name: 2-p-Chlorophenyl-5,8-methano-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzoxazine
• Formula: C21 H20 Cl N O
• Calculated formula: C21 H20 Cl N O
• SMILES: Clc1ccc(C2=N[C@H]3[C@@H](CO2)[C@H]2[C@@H](C[C@@H]3C2)c2ccccc2)cc1.Clc1ccc(C2=N[C@@H]3[C@H](CO2)[C@@H]2[C@H](C[C@H]3C2)c2ccccc2)cc1
• Title of publication: Regioselective Synthesis of 3-endo-Hydroxymethyl-5-exo-phenylbicyclo[2.2.1]heptan-2-endo-amine and its Transformation into Saturated or Partially Saturated Di-endo-fused Heterocycles
• Authors of publication: Stajer, Geza; Virag, Miklos; Szabo, Angela E.; Bernath, Gabor; Sohar, Pal; Sillanpaa, Reijo
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 922 - 930
• a: 9.884 ± 0.001 Å
• b: 13.581 ± 0.002 Å
• c: 6.43 ± 0.001 Å
• α: 96.99 ± 0.01°
• β: 101.24 ± 0.01°
• γ: 88.38 ± 0.01°
• Cell volume: 840.3 ± 0.2 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No