Information card for entry 2234150

Structure parameters

• Chemical name: (2-Oxo-2<i>H</i>-benzo[<i>h</i>]chromen-4-yl)methyl morpholine-4-carbodithioate
• Formula: C19 H17 N O3 S2
• Calculated formula: C19 H17 N O3 S2
• SMILES: S(Cc1cc(=O)oc2c3ccccc3ccc12)C(=S)N1CCOCC1
• Title of publication: (2-Oxo-2<i>H</i>-benzo[<i>h</i>]chromen-4-yl)methyl morpholine-4-carbodithioate
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Kour, Gurvinder; Kumar, K. Mahesh; Mahabaleshwaraiah, N. M.; Kotresh, O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1104 - o1105
• a: 13.0928 ± 0.0004 Å
• b: 11.6978 ± 0.0003 Å
• c: 11.3673 ± 0.0003 Å
• α: 90°
• β: 99.232 ± 0.003°
• γ: 90°
• Cell volume: 1718.43 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes