Information card for entry 7117882

Structure parameters

• Chemical name: JSRhGu
• Formula: C27 H35 Cl5 N3 Rh
• Calculated formula: C27 H35 Cl5 N3 Rh
• SMILES: [Rh]12345(Cl)(c6c(cccc6)N(C)C(=[NH]1)N(C)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Rh(iii)-catalyzed [5+1] oxidative cycloaddition of arylguanidines with alkynes: a novel access to C4-disubstituted 1,4-dihydroquinazolin-2-amines.
• Authors of publication: Cajaraville, Ana; Suárez, Jaime; López, Susana; Varela, Jesús A; Saá, Carlos
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 82
• Pages of publication: 15157 - 15160
• a: 11.144 ± 0.0002 Å
• b: 11.7173 ± 0.0002 Å
• c: 13.5405 ± 0.0002 Å
• α: 80.6465 ± 0.0011°
• β: 68.8848 ± 0.001°
• γ: 63.5599 ± 0.001°
• Cell volume: 1476.84 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No