Information card for entry 4514071

Structure parameters

• Formula: C25 H19 Br N2 O2
• Calculated formula: C25 H19 Br N2 O2
• SMILES: Brc1ccc([C@H]2[C@@H](C(=O)Oc3c2c(C)nn3c2ccccc2)c2ccccc2)cc1
• 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: 9.5611 ± 0.0008 Å
• b: 9.7674 ± 0.0007 Å
• c: 44.019 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4110.8 ± 0.5 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: 0.0775
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No