Information card for entry 2205264

Structure parameters

• Common name: Pentazocine HCl
• Chemical name: 2-Hydroxy-5,9-dimethyl-2-(3-methylbuten-2-yl)-6,7-benzomorphanium chloride
• Formula: C19 H28 Cl N O
• Calculated formula: C19 H28 Cl N O
• SMILES: [Cl-].Oc1cc2[C@@]3([C@@H]([C@@H]([NH+](CC3)CC=C(C)C)Cc2cc1)C)C.[Cl-].Oc1cc2[C@]3([C@H]([C@H]([NH+](CC3)CC=C(C)C)Cc2cc1)C)C
• Title of publication: A second polymorphic form of pentazocine hydrochloride at 105K
• Authors of publication: Arvid Mostad.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o726 - o728
• a: 24.541 ± 0.005 Å
• b: 11.537 ± 0.002 Å
• c: 14.897 ± 0.003 Å
• α: 90°
• β: 119.05 ± 0.03°
• γ: 90°
• Cell volume: 3687.2 ± 1.6 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes