Information card for entry 7113426

Structure parameters

• Formula: C19 H23 N P2 S2
• Calculated formula: C19 H23 N P2 S2
• SMILES: S=P1(C=C(C(=C1)C)C)Cc1nc(ccc1)CP1(=S)C=C(C(=C1)C)C
• Title of publication: P-chiral phosphorus heterocycles: a straightforward synthesis
• Authors of publication: Tobias Moller; Peter Wonneberger; Nadja Kretzschmar; Evamarie Hey-Hawkins
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5826
• a: 7.6302 ± 0.0002 Å
• b: 8.7719 ± 0.0003 Å
• c: 15.6426 ± 0.0006 Å
• α: 102.4 ± 0.003°
• β: 94.431 ± 0.003°
• γ: 104.341 ± 0.003°
• Cell volume: 981.23 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No