Information card for entry 4029601

Structure parameters

• Formula: C22 H18 O6 S
• Calculated formula: C22 H18 O6 S
• SMILES: c1cc(C(=O)OC)c2c(c1)c(c1c(c2)CS(=O)(=O)C1)c1c(cccc1)C(=O)OC
• Title of publication: Asymmetric garratt-braverman cyclization: a route to axially chiral aryl naphthalene-amino Acid hybrids.
• Authors of publication: Mitra, Tapobrata; Jana, Saibal; Pandey, Sharmila; Bhattacharya, Prabuddha; Khamrai, Uttam K.; Anoop, Anakuthil; Basak, Amit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5608 - 5616
• a: 8.8819 ± 0.0017 Å
• b: 13.355 ± 0.003 Å
• c: 16.688 ± 0.003 Å
• α: 102.679 ± 0.005°
• β: 97.844 ± 0.006°
• γ: 90.512 ± 0.005°
• Cell volume: 1911.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No