Information card for entry 4033073

Structure parameters

• Formula: C45 H45 N3 O6 S
• Calculated formula: C45 H45 N3 O6 S
• SMILES: S(C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(C)C)C(=O)OC)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cysteine Isocyanide in Multicomponent Reaction: Synthesis of Peptido-Mimetic 1,3-Azoles.
• Authors of publication: Vishwanatha, Thimmalapura M.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9585 - 9594
• a: 9.4863 ± 0.0002 Å
• b: 11.1115 ± 0.0003 Å
• c: 38.056 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4011.37 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No