Information card for entry 7204421

Structure parameters

• Formula: C37 H47 Cl N2 O7
• Calculated formula: C37 H47 Cl N2 O7
• SMILES: Clc1cc(Nc2oc3c(n2)cc(cc3C(C)(C)C)C(C)(C)C)c2O[C@@]3([C@H](Cc2c1)Cc1ccccc1[C@@H]3O)C(=O)OCC.OC.OC.Clc1cc(Nc2oc3c(n2)cc(cc3C(C)(C)C)C(C)(C)C)c2O[C@]3([C@@H](Cc2c1)Cc1ccccc1[C@H]3O)C(=O)OCC.OC.OC
• Title of publication: Enantioselective recognition of α-amino acid derivatives with a cis-tetrahydrobenzoxanthene receptorElectronic supplementary information (ESI) available: binding data. See http://www.rsc.org/suppdata/p2/b2/b203054c/
• Authors of publication: Oliva, Ana I.; Simón, Luis; Hernández, José V.; Muñiz, Francisco M.; Lithgow, Anna; Jiménez, Alicia; Morán, Joaquín R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 1050
• a: 16.012 ± 0.001 Å
• b: 12.401 ± 0.001 Å
• c: 19.494 ± 0.001 Å
• α: 90°
• β: 111.98 ± 0.01°
• γ: 90 ± 0.001°
• Cell volume: 3589.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2239
• Residual factor for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections: 0.3707
• Weighted residual factors for significantly intense reflections: 0.3122
• Goodness-of-fit parameter for all reflections: 0.987
• Goodness-of-fit parameter for significantly intense reflections: 1.479
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No