Information card for entry 1552239

Structure parameters

• Chemical name: 6-Nitro-1,3-benzoxazole-2(3<i>H</i>)-thione
• Formula: C7 H4 N2 O3 S
• Calculated formula: C7 H4 N2 O3 S
• SMILES: S=C1Oc2cc(N(=O)=O)ccc2N1
• Title of publication: 6-Nitro-1,3-benzoxazole-2(3<i>H</i>)-thione
• Authors of publication: Jebbari, Said; Abdellatif, El Kihel; Ahbala, Mustapha; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 8
• Pages of publication: x191119
• a: 4.576 ± 0.004 Å
• b: 15.755 ± 0.013 Å
• c: 11.134 ± 0.009 Å
• α: 90°
• β: 100.45 ± 0.03°
• γ: 90°
• Cell volume: 789.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes