Information card for entry 2224702

Structure parameters

• Chemical name: 11-[3-(Dimethylamino)propyl]-6,11-dihydrodibenzo[<i>b</i>,<i>e</i>]thiepin- 11-ol
• Formula: C19 H23 N O S
• Calculated formula: C19 H23 N O S
• SMILES: CN(CCCC1(O)c2ccccc2SCc2c1cccc2)C
• Title of publication: 11-[3-(Dimethylamino)propyl]-6,11-dihydrodibenzo[<i>b</i>,<i>e</i>]thiepin-11-ol
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-arique, Q. N. M.; Yathirajan, H. S.; Ramesha, A.R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o161 - o162
• a: 7.7215 ± 0.0004 Å
• b: 15.3729 ± 0.001 Å
• c: 27.9274 ± 0.0016 Å
• α: 90°
• β: 95.401 ± 0.006°
• γ: 90°
• Cell volume: 3300.3 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes