Information card for entry 1505321

Structure parameters

• Formula: C14 H13 P S
• Calculated formula: C14 H13 P S
• SMILES: S=P1(c2ccccc2CC1)c1ccccc1
• Title of publication: Enantioselective synthesis of P-stereogenic benzophospholanes via palladium-catalyzed intramolecular cyclization.
• Authors of publication: Brunker, Tim J.; Anderson, Brian J.; Blank, Natalia F.; Glueck, David S.; Rheingold, Arnold L.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1109 - 1112
• a: 8.3368 ± 0.0016 Å
• b: 9.1981 ± 0.0017 Å
• c: 8.8279 ± 0.0017 Å
• α: 90°
• β: 115.081 ± 0.003°
• γ: 90°
• Cell volume: 613.1 ± 0.2 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No