Information card for entry 1502007

Structure parameters

• Formula: C33 H31 N5 O3 S
• Calculated formula: C33 H31 N5 O3 S
• SMILES: S(=O)(=O)(N(C)C)n1cnc(c1)C1=CCN(C(=O)c2ccn(c12)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 26.7452 ± 0.0019 Å
• b: 11.6338 ± 0.0007 Å
• c: 18.7886 ± 0.0011 Å
• α: 90°
• β: 107.743 ± 0.002°
• γ: 90°
• Cell volume: 5568 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No