Information card for entry 4029600

Structure parameters

• Formula: C40 H32 N2 O8 S
• Calculated formula: C40 H32 N2 O8 S
• SMILES: S1(=O)(=O)Cc2c(c(c3c(c(C(=O)N4C(=O)OC[C@@H]4Cc4ccccc4)ccc3)c2)c2c(cccc2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C1
• 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: 10.603 ± 0.002 Å
• b: 14.746 ± 0.003 Å
• c: 10.89 ± 0.002 Å
• α: 90°
• β: 92.786 ± 0.006°
• γ: 90°
• Cell volume: 1700.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1217
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No