Information card for entry 4514072

Structure parameters

• Formula: C24 H17 N O2 S
• Calculated formula: C24 H17 N O2 S
• SMILES: C1(=O)[C@H]([C@@H](c2c(nc(c3ccccc3)s2)O1)c1ccccc1)c1ccccc1
• Title of publication: Asymmetric [4 + 2] Annulation Reactions Catalyzed by a Robust, Immobilized Isothiourea
• Authors of publication: Wang, Shoulei; Izquierdo, Javier; Rodríguez-Escrich, Carles; Pericàs, Miquel A.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2780
• a: 6.2831 ± 0.0005 Å
• b: 10.506 ± 0.0007 Å
• c: 28.682 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1893.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No