Information card for entry 4033027

Structure parameters

• Chemical name: Unknown
• Formula: C28 H23 N O3 S
• Calculated formula: C28 H23 N O3 S
• SMILES: S1[C@@H]2N([C@H]([C@@H]3C(=O)[C@](C(=O)[C@H]23)(Cc2ccccc2)C)C(=O)c2ccccc2)c2c1cccc2.S1[C@H]2N([C@@H]([C@H]3C(=O)[C@@](C(=O)[C@@H]23)(Cc2ccccc2)C)C(=O)c2ccccc2)c2c1cccc2
• Title of publication: Diastereoselective Desymmetrization of Prochiral Cyclopentenediones via Cycloaddition Reaction with N-Phenacylbenzothiazolium Bromides.
• Authors of publication: Chandra Sahoo, Subas; Joshi, Mayank; Chandra Pan, Subhas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12763 - 12770
• a: 13.433 ± 0.001 Å
• b: 8.4143 ± 0.0006 Å
• c: 20.157 ± 0.0014 Å
• α: 90°
• β: 90.985 ± 0.007°
• γ: 90°
• Cell volume: 2278 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No