Information card for entry 2010101

Structure parameters

• Formula: C19 H28 Cl N O
• Calculated formula: C19 H29 Cl N O1.5
• Title of publication: 2'-Hydroxy-5,9-dimethyl-2-(3-methyl-2-butenyl)-6,7-benzomorphan (pentazocine) hydrochloride hydrate
• Authors of publication: Majeste, R.J.; Poindexter, D.; Jones, L.; Klein, C.L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 1633 - 1636
• a: 20.614 ± 0.009 Å
• b: 9.349 ± 0.002 Å
• c: 20.888 ± 0.012 Å
• α: 90°
• β: 113.53 ± 0.07°
• γ: 90°
• Cell volume: 3691 ± 3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 1.71
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No