Information card for entry 7152669

Structure parameters

• Formula: C21 H23 O4 P S
• Calculated formula: C21 H23 O4 P S
• SMILES: S1/C(=C(P2(=O)OCC(CO2)(C)C)\c2ccccc2)CC(O)c2c1cccc2
• Title of publication: Base catalysed synthesis of thiochromans and azo-linked chromenes using allenylphosphonates.
• Authors of publication: Phani Pavan, M.; Nagarjuna Reddy, M.; Bhuvan Kumar, N. N.; Kumara Swamy, K. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 40
• Pages of publication: 8113 - 8118
• a: 10.667 ± 0.002 Å
• b: 9.913 ± 0.002 Å
• c: 20.138 ± 0.004 Å
• α: 90°
• β: 111.543 ± 0.009°
• γ: 90°
• Cell volume: 1980.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No