Information card for entry 2236277

Structure parameters

• Chemical name: (3-oxo-3<i>H</i>-benzo[<i>f</i>]chromen-1-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate
• Formula: C17 H15 N O2 S2
• Calculated formula: C17 H15 N O2 S2
• SMILES: S(Cc1c2c3ccccc3ccc2oc(=O)c1)C(=S)N(C)C
• Title of publication: (3-Oxo-3<i>H</i>-benzo[<i>f</i>]chromen-1-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate
• Authors of publication: Mahabaleshwaraiah, N. M.; Ravi, H. R.; Vinduvahini, M.; Sreepad, H. R.; Kotresh, O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3001
• a: 14.1575 ± 0.0002 Å
• b: 6.9399 ± 0.0001 Å
• c: 15.975 ± 0.0002 Å
• α: 90°
• β: 101.591 ± 0.001°
• γ: 90°
• Cell volume: 1537.56 ± 0.04 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: 0.0391
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes