Information card for entry 2008485

Structure parameters

• Chemical name: (+)-(2R-cis)-10-Bromo-2,3,3a,8-tetrahydro- N,N-dimethyl-dibenz[c,f]isoxazolo[2,3-a]azepine-2-methanamine
• Formula: C19 H21 Br N2 O
• Calculated formula: C19 H21 Br N2 O
• SMILES: CN(C[C@H]1C[C@H]2N(O1)c1ccc(cc1Cc1c2cccc1)Br)C
• Title of publication: (+)-(2<i>R</i>-<i>cis</i>)-Dimethyl(10-bromo-2,3,3a,8-tetrahydrodibenz[<i>c</i>,<i>f</i>]isoxazolo[2,3-<i>a</i>]azepin-2-ylmethyl)amine
• Authors of publication: Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Hans L. De Winter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 794 - 796
• a: 22.07 ± 0.02 Å
• b: 4.419 ± 0.006 Å
• c: 22.29 ± 0.03 Å
• α: 90°
• β: 127.18 ± 0.08°
• γ: 90°
• Cell volume: 1732 ± 4 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No