Information card for entry 7102462

Structure parameters

• Formula: C90 H102 Cl2 F6 N10 O16 S2
• Calculated formula: C90 H102 Cl2 F6 N10 O16 S2
• SMILES: Clc1cc2c(O[C@@]3([C@@H](O)c4ccccc4C[C@H]3C2)C(=O)Nc2ncccc2)c(Nc2oc3c(cc(cc3n2)C(C)(C)C)C(C)(C)C)c1.S(=O)(=O)(C(F)(F)F)N[C@@H](CC(C)C)C(=O)O.Clc1cc2c(O[C@]3([C@H](O)c4ccccc4C[C@@H]3C2)C(=O)Nc2ncccc2)c(Nc2oc3c(cc(cc3n2)C(C)(C)C)C(C)(C)C)c1.S(=O)(=O)(C(F)(F)F)N[C@H](CC(C)C)C(=O)O
• Title of publication: A trans-tetrahydrobenzoxanthene receptor for the resolution of racemic mixtures of sulfonylamino acids.
• Authors of publication: Oliva, Ana I; Simón, Luis; Muñiz, Francisco M; Sanz, Francisca; Morán, Joaquín R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 426 - 427
• a: 36.856 ± 0.007 Å
• b: 21.666 ± 0.004 Å
• c: 24.589 ± 0.005 Å
• α: 90°
• β: 98.523 ± 0.004°
• γ: 90°
• Cell volume: 19417.6 ± 6.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3309
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections: 0.3452
• Weighted residual factors for significantly intense reflections: 0.2917
• Goodness-of-fit parameter for all reflections: 0.947
• Goodness-of-fit parameter for significantly intense reflections: 1.577
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No