Information card for entry 7152674

Structure parameters

• Formula: C28 H27 N2 O4 P
• Calculated formula: C28 H27 N2 O4 P
• SMILES: P1(=O)(OCC(CO1)(C)C)C(=C1Oc2c(C=C1)cc(N=Nc1ccccc1)cc2)c1ccc(cc1)C
• 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: 21.0466 ± 0.0015 Å
• b: 11.4539 ± 0.0008 Å
• c: 9.9034 ± 0.0007 Å
• α: 90°
• β: 91.019 ± 0.001°
• γ: 90°
• Cell volume: 2387 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No