Information card for entry 7152670

Structure parameters

• Formula: C21 H23 O4 P S
• Calculated formula: C21 H23 O4 P S
• SMILES: P1(=O)(OCC(CO1)(C)C)[C@@]1(c2ccccc2)C(=C)Sc2c([C@@H]1O)cccc2.P1(=O)(OCC(CO1)(C)C)[C@]1(c2ccccc2)C(=C)Sc2c([C@H]1O)cccc2
• 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: 9.127 ± 0.002 Å
• b: 17.133 ± 0.003 Å
• c: 12.58 ± 0.003 Å
• α: 90°
• β: 93.34 ± 0.02°
• γ: 90°
• Cell volume: 1963.8 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No