Information card for entry 2216326

Structure parameters

• Chemical name: 5-[(3,4-Dimethylphenyl)sulfonyl]-8-methoxy-2-methyl-2,3,5,6-tetrahydro-4H- 2,6-methano-1,3-benzoxazocin-4-one
• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• SMILES: S(=O)(=O)([C@@H]1[C@H]2c3cc(OC)ccc3O[C@@](NC1=O)(C2)C)c1cc(c(cc1)C)C.S(=O)(=O)([C@H]1[C@@H]2c3cc(OC)ccc3O[C@](NC1=O)(C2)C)c1cc(c(cc1)C)C
• Title of publication: 5-(3,4-Dimethylphenylsulfonyl)-8-methoxy-2-methyl-2,3,5,6-tetrahydro-4<i>H</i>-2,6-methano-1,3-benzoxazocin-4-one
• Authors of publication: Baumer, Vyacheslav N.; Kovalenko, Svitlana S.; Silin, Olexiy V.; Kovalenko, Segriy M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4845 - o4845
• a: 8.077 ± 0.004 Å
• b: 11.153 ± 0.006 Å
• c: 11.724 ± 0.006 Å
• α: 94.77 ± 0.04°
• β: 106.22 ± 0.04°
• γ: 98.36 ± 0.04°
• Cell volume: 994.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes