Information card for entry 1504527

Structure parameters

• Formula: C27 H26 N2 O7 S2
• Calculated formula: C27 H26 N2 O7 S2
• SMILES: S1=C2N([C@H]3O[C@@H]([C@H](OC(=O)C)[C@H]3N2C(=S)C=1c1ccccc1)[C@H](OC(=O)C)COC(=O)C)c1ccccc1
• Title of publication: Stepwise cycloadditions of mesoionic systems: thionation of thioisomünchnones by isothiocyanates.
• Authors of publication: Cantillo, David; Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L; Light, Mark E.; Palacios, Juan C.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1079 - 1082
• a: 5.5191 ± 0.0002 Å
• b: 10.5983 ± 0.0004 Å
• c: 45.4937 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2661.07 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No