Information card for entry 2224890

Structure parameters

• Chemical name: Dibenzo[<i>b</i>,<i>e</i>]thiepin-11(6<i>H</i>)-one
• Formula: C14 H10 O S
• Calculated formula: C14 H10 O S
• SMILES: S1c2c(C(=O)c3c(C1)cccc3)cccc2
• Title of publication: Dibenzo[<i>b</i>,<i>e</i>]thiepin-11(6<i>H</i>)-one
• Authors of publication: Jasinski, Jerry P.; Hakim Al-arique, Q. N. M.; Butcher, Ray J.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o350
• a: 14.6208 ± 0.0011 Å
• b: 4.3503 ± 0.0003 Å
• c: 16.9023 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1075.07 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes