Information card for entry 4033028

Structure parameters

• Formula: C29 H25 N O4 S
• Calculated formula: C29 H25 N O4 S
• SMILES: S1c2c(N3[C@H](C(=O)c4ccccc4)[C@@H]4[C@](C(=O)[C@](C4=O)(Cc4ccccc4)C)(CO)[C@@H]13)cccc2.S1c2c(N3[C@@H](C(=O)c4ccccc4)[C@H]4[C@@](C(=O)[C@@](C4=O)(Cc4ccccc4)C)(CO)[C@H]13)cccc2
• 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: 12.2788 ± 0.0005 Å
• b: 13.5044 ± 0.0005 Å
• c: 15.3335 ± 0.0004 Å
• α: 105.77 ± 0.003°
• β: 110.274 ± 0.003°
• γ: 90.739 ± 0.003°
• Cell volume: 2279.07 ± 0.15 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No