Information card for entry 4036637

Structure parameters

• Formula: C25 H29 N3 O5 S
• Calculated formula: C25 H29 N3 O5 S
• SMILES: S=C([C@@]1(N(NC(=O)OC(C)C)C(=O)OC(C)C)C(=O)c2c(CC1)cccc2)Nc1ccccc1
• Title of publication: Enantioselective Synthesis of Ring-Fused Spiroannulated 1,2,3-Thiadiazole Derivatives.
• Authors of publication: Zeng, Xue-Mei; Xie, Jian-Wu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3553 - 3559
• a: 8.6809 ± 0.0002 Å
• b: 14.1972 ± 0.0003 Å
• c: 10.4181 ± 0.0003 Å
• α: 90°
• β: 100.521 ± 0.001°
• γ: 90°
• Cell volume: 1262.39 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No