Information card for entry 1502009

Structure parameters

• Formula: C13 H15 N5 O3 S
• Calculated formula: C13 H15 N5 O3 S
• SMILES: S(=O)(=O)(N(C)C)n1cnc(c1)/C=C1\n2c(C(=O)NC1)ccc2
• 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: 35.609 ± 0.003 Å
• b: 5.7753 ± 0.0005 Å
• c: 14.2217 ± 0.0013 Å
• α: 90°
• β: 94.238 ± 0.002°
• γ: 90°
• Cell volume: 2916.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No