Information card for entry 7150725

Structure parameters

• Formula: C21 H23 N5 O5 S
• Calculated formula: C21 H23 N5 O5 S
• SMILES: S(=O)(=O)(n1cc(nc1)[C@@H]1[C@]2(N=CN(C2=O)Cc2ccccc2)C[C@@H]2COC(=O)[C@H]12)N(C)C.S(=O)(=O)(n1cc(nc1)[C@H]1[C@@]2(N=CN(C2=O)Cc2ccccc2)C[C@H]2COC(=O)[C@@H]12)N(C)C
• Title of publication: Studies toward the total synthesis of the oroidin dimers
• Authors of publication: Sivappa, Rasapalli; Mukherjee, Sabuj; Dias, H. V. Rasika; Lovely, Carl J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3215 - 3218
• a: 10.6504 ± 0.0012 Å
• b: 19.3 ± 0.002 Å
• c: 11.4094 ± 0.0013 Å
• α: 90°
• β: 115.389 ± 0.002°
• γ: 90°
• Cell volume: 2118.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1468
• 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