Information card for entry 7119654

Structure parameters

• Formula: C16 H15 N3 O7 S
• Calculated formula: C16 H15 N3 O7 S
• SMILES: S([C@@]12N(C(=O)C(=O)N(C1=O)C)CC[C@H]2OC(=O)c1ccc(N(=O)=O)cc1)C.S([C@]12N(C(=O)C(=O)N(C1=O)C)CC[C@@H]2OC(=O)c1ccc(N(=O)=O)cc1)C
• Title of publication: Synthesis of models of the BC ring systems of MPC1001 and MPC1001F
• Authors of publication: Shuai Dong; Kiran Indukuri; Derrick L. J. Clive; Jin-Ming Gao
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 8271
• a: 6.7169 ± 0.0003 Å
• b: 7.9571 ± 0.0003 Å
• c: 16.1794 ± 0.0006 Å
• α: 91.3062 ± 0.0004°
• β: 98.1391 ± 0.0004°
• γ: 92.2828 ± 0.0005°
• Cell volume: 855 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No