Information card for entry 4021347

Structure parameters

• Chemical name: N-(4,5-Dimethyl-cyclohexa-1,4-dienylmethyl)-4-methyl- N-(3-phenyl-prop-2-ynyl)-benzenesulfonamide
• Formula: C25 H17 N O2 S
• Calculated formula: C12.5 H13.5 N0.5 O S0.5
• SMILES: S(=O)(=O)(N(CC#Cc1ccccc1)CC1=CCC(=C(C1)C)C)c1ccc(C)cc1
• Title of publication: Rhodium N-Heterocyclic Carbene-Catalyzed [4 + 2] and [5 + 2] Cycloaddition Reactions
• Authors of publication: Sang Ick Lee; Se Yeoun Park; Ji Hoon Park; Il Gu Jung; Soo Young Choi; Young Keun Chung; Bun Yeoul Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 91 - 96
• a: 9.429 ± 0.0004 Å
• b: 11.28 ± 0.0004 Å
• c: 11.758 ± 0.0005 Å
• α: 93.023 ± 0.002°
• β: 111.262 ± 0.002°
• γ: 98.409 ± 0.002°
• Cell volume: 1145.3 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No