Information card for entry 4021173

Structure parameters

• Formula: C51 H54 Cl N7 O11
• Calculated formula: C51 H54 Cl N7 O11
• SMILES: Clc1cc2c(c(Nc3oc4c(n3)cc(cc4C(C)(C)C)C(C)(C)C)c1)O[C@]1([C@@H](C2)Cc2c([C@H]1O)cccc2)C(=O)Nc1ccc(N(C)C)cc1.OC(=O)C(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C.Clc1cc2c(c(Nc3oc4c(n3)cc(cc4C(C)(C)C)C(C)(C)C)c1)O[C@@]1([C@H](C2)Cc2c([C@@H]1O)cccc2)C(=O)Nc1ccc(N(C)C)cc1.OC(=O)C(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C
• Title of publication: Chromogenic Charge Transfer Cleft-Type Tetrahydrobenzoxanthene Enantioselective Receptors for Dinitrobenzoylamino Acids
• Authors of publication: Ana I. Oliva; Luis Simón; Francisco M. Muñiz; Francisca Sanz; Caridad Ruiz-Valero; Joaquń R. Morán
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 6883 - 6885
• a: 35.941 ± 0.008 Å
• b: 13.913 ± 0.003 Å
• c: 25.759 ± 0.006 Å
• α: 90°
• β: 116.022 ± 0.004°
• γ: 90°
• Cell volume: 11574.8 ± 4.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.1476
• Weighted residual factors for significantly intense reflections: 0.3526
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No