Information card for entry 7114054

Structure parameters

• Formula: C19 H21 N O3 S
• Calculated formula: C19 H21 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H](O)[C@@H](C1)C(=C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H](O)[C@H](C1)C(=C)c1ccccc1)c1ccc(cc1)C
• Title of publication: cis-Stereoselective nickel-catalyzed cyclization/alkylation and arylation reactions of allenyl-aldehydes and -ketones with organozinc reagentsElectronic supplementary information (ESI) available: typical procedures, NMR-data, and X-ray data. See http://www.rsc.org/suppdata/cc/b2/b207620a/
• Authors of publication: Kang, Suk-Ku; Yoon, Seok-Keun
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 2634
• a: 12.136 ± 0.002 Å
• b: 12.7389 ± 0.0017 Å
• c: 13.752 ± 0.002 Å
• α: 65.951 ± 0.012°
• β: 81.6 ± 0.014°
• γ: 65.106 ± 0.009°
• Cell volume: 1760.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No