Information card for entry 1506892

Structure parameters

• Formula: C21 H21 Cl N2 O7 S
• Calculated formula: C21 H21 Cl N2 O7 S
• SMILES: C(C)O.c1(cccn1S(=O)(=O)c1ccccc1)c1ccc2ccccc2[nH+]1.[O-]Cl(=O)(=O)=O
• Title of publication: Magnesiation employing Grignard reagents and catalytic amine. Application to the functionalization of N-phenylsulfonylpyrrole.
• Authors of publication: Dinsmore, Andrew; Billing, David G.; Mandy, Karen; Michael, Joseph P.; Mogano, Daniel; Patil, Shivaputra
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 293 - 296
• a: 7.728 ± 0.004 Å
• b: 10.467 ± 0.005 Å
• c: 15.821 ± 0.008 Å
• α: 101.849 ± 0.009°
• β: 94.878 ± 0.01°
• γ: 108.82 ± 0.009°
• Cell volume: 1169.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No