Information card for entry 4033074

Structure parameters

• Formula: C36 H37 N3 O6 S
• Calculated formula: C36 H37 N3 O6 S
• SMILES: S(C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)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: 8.6788 ± 0.0006 Å
• b: 9.5182 ± 0.0006 Å
• c: 21.2735 ± 0.0015 Å
• α: 79.873 ± 0.006°
• β: 88.99 ± 0.006°
• γ: 70.685 ± 0.006°
• Cell volume: 1631 ± 0.2 ų
• Cell temperature: 129.95 ± 0.1 K
• Ambient diffraction temperature: 129.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No