Information card for entry 1504528

Structure parameters

• Formula: C34 H31 N3 O9
• Calculated formula: C34 H31 N3 O9
• SMILES: c1ccccc1[C@H]1C(=O)N2[C@H](N([C@@H]3[C@H]2[C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)O3)OC(=O)C)c2ccccc2)N(C1=O)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: 19.1489 ± 0.0017 Å
• b: 22.7405 ± 0.0019 Å
• c: 7.644 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3328.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No