Information card for entry 1502008

Structure parameters

• Formula: C15 H19 N5 O3 S
• Calculated formula: C15 H19 N5 O3 S
• SMILES: S(=O)(=O)(N(C)C)n1cnc(c1)C1=CCN(C(=O)c2c1ccn2C)C
• Title of publication: Diversity-oriented approach to pyrrole-imidazole alkaloid frameworks.
• Authors of publication: Bhandari, Manojkumar R.; Yousufuddin, Muhammed; Lovely, Carl J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1382 - 1385
• a: 11.967 ± 0.0013 Å
• b: 12.7826 ± 0.0014 Å
• c: 10.6078 ± 0.0011 Å
• α: 90°
• β: 91.783 ± 0.001°
• γ: 90°
• Cell volume: 1621.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No