Information card for entry 2207741

Structure parameters

• Chemical name: N-Benzyl-N-[4-(methylsulfanyl)-3-nitro-4H-chromen-2-yl]amine
• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: N(=O)(=O)C1=C(NCc2ccccc2)Oc2c(C1SC)cccc2
• Title of publication: <i>N</i>-Benzyl-<i>N</i>-[4-(methylsulfanyl)-3-nitro-4<i>H</i>-chromen-2-yl]amine
• Authors of publication: Sundari Bhaskaran; D. Velmurugan; K. Ravikumar; K. Geetha; H. Surya Prakash Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o188 - o190
• a: 10.6411 ± 0.0007 Å
• b: 19.6795 ± 0.0012 Å
• c: 8.2268 ± 0.0005 Å
• α: 90°
• β: 109.795 ± 0.001°
• γ: 90°
• Cell volume: 1620.99 ± 0.18 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: 0.0538
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes