Information card for entry 7119653

Structure parameters

• Formula: C11 H16 N2 O5 S
• Calculated formula: C11 H16 N2 O5 S
• SMILES: S([C@@]12N(C(=O)C(=O)N(C1=O)C)CC[C@@H]2OCOC)C.S([C@]12N(C(=O)C(=O)N(C1=O)C)CC[C@H]2OCOC)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: 9.03667 ± 0.00017 Å
• b: 6.90757 ± 0.00013 Å
• c: 21.7122 ± 0.0004 Å
• α: 90°
• β: 99.8233 ± 0.0009°
• γ: 90°
• Cell volume: 1335.44 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No