Information card for entry 4500397

Structure parameters

• Common name: (1RS,3SR,4RS)-1-Phenyl-cis-3,4-butano-1-hydro-2,5-benzoxazocine HCl, (1RS,3SR,4RS)-cis-3,4-butano-N-desmethylnefopam HCl
• Chemical name: 6-Phenyl-11,12-dihydro-6H-5oxa-12-azonia-dibenzo[a,e]cyclooctene hydrogenchloride
• Formula: C20 H24 Cl N O
• Calculated formula: C20 H24 Cl N O
• SMILES: [Cl-].[C@@H]1(O[C@@H]2[C@H]([NH2+]Cc3ccccc13)CCCC2)c1ccccc1.[Cl-].[C@H]1(O[C@H]2[C@@H]([NH2+]Cc3ccccc13)CCCC2)c1ccccc1
• Title of publication: Crystallization of a Racemate Affords aP21Chiral Crystal Structure: Asymmetric Unit of Two Opposite Handed Molecules Simulates AchiralP21/nPacking via Pseudosymmetry
• Authors of publication: Steinberg, Avital; Ergaz, Itzhak; Toscano, Rubén Alfredo; Glaser, Robert
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1262
• a: 10.224 ± 0.002 Å
• b: 13.969 ± 0.002 Å
• c: 12.724 ± 0.002 Å
• α: 90°
• β: 98.996 ± 0.002°
• γ: 90°
• Cell volume: 1794.9 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No