Information card for entry 1563819

Structure parameters

• Chemical name: 8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene
• Formula: C11 H12 N2 O S
• Calculated formula: C11 H12 N2 O S
• SMILES: S(C1=NCC2=CC=C([C@@H]3[C@H]2C1=NO3)C)C.S(C1=NCC2=CC=C([C@H]3[C@@H]2C1=NO3)C)C
• Title of publication: 8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene
• Authors of publication: Abou, Akoun; Bamba, Fanté; Marrot, Jérôme; Yaya, Soro; Coustard, Jean-Marie
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• Pages of publication: x210674
• a: 8.0175 ± 0.0002 Å
• b: 14.4611 ± 0.0003 Å
• c: 18.5612 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2152.02 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes