Information card for entry 2241023

Structure parameters

• Common name: 12-Benzylsulfanyl-2,9-dibromo-6<i>H</i>-dibenzo[<i>b</i>,<i>g</i>]\ [1,8]naphthyridin-11-one
• Chemical name: 12-Benzylsulfanyl-2,9-dibromo-6,11-dihydro-5-azatetracen-11-one
• Formula: C23 H14 Br2 N2 O S
• Calculated formula: C23 H14 Br2 N2 O S
• SMILES: Brc1cc2c(cc1)[nH]c1nc3ccc(Br)cc3c(SCc3ccccc3)c1c2=O
• Title of publication: Crystal structure of 12-benzylsulfanyl-2,9-dibromo-6<i>H</i>-dibenzo[<i>b</i>,<i>g</i>][1,8]naphthyridin-11-one
• Authors of publication: Resch, Sebastian; Quell, Thomas; Schollmeyer, Dieter; Waldvogel, Siegfried R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o675 - o676
• a: 15.4915 ± 0.001 Å
• b: 9.3953 ± 0.0004 Å
• c: 13.6501 ± 0.0009 Å
• α: 90°
• β: 101.251 ± 0.005°
• γ: 90°
• Cell volume: 1948.6 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes