Information card for entry 2200153

Structure parameters

• Formula: C15 H14 N2 O S
• Calculated formula: C15 H14 N2 O S
• SMILES: s1c2NC(=O)CN=C(c2c(C)c1C)c1ccccc1
• Title of publication: 6,7-Dimethyl-5-phenyl-1<i>H</i>-thieno[2,3-<i>e</i>][1,4]diazepin-2(3<i>H</i>)-one
• Authors of publication: Scammells, Peter J.; Tranberg, C. Elisabet; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o344 - o345
• a: 34.115 ± 0.006 Å
• b: 10.4377 ± 0.0017 Å
• c: 7.484 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2664.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes