Information card for entry 7216614

Structure parameters

• Formula: C19 H17 N3 O S4
• Calculated formula: C19 H17 N3 O S4
• SMILES: s1sssc2[nH]c3ccccc3c2c2c1[nH]c1ccccc21.O=CN(C)C
• Title of publication: Thionation of bisindole derivatives with P4S10 or elemental sulfur
• Authors of publication: Janosik, Tomasz; Bergman, Jan; Stensland, Birgitta; Stålhandske, Claes
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 330
• a: 8.597 ± 0.001 Å
• b: 10.12 ± 0.001 Å
• c: 13.311 ± 0.001 Å
• α: 92.15 ± 0.01°
• β: 101.98 ± 0.01°
• γ: 114.11 ± 0.01°
• Cell volume: 1024.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No