Information card for entry 4026022

Structure parameters

• Formula: C34 H31 O4 P
• Calculated formula: C34 H31 O4 P
• SMILES: P1(=O)(OCC(CO1)(C)C)[C@]1(c2ccccc2)[C@]2(O[C@@](c3c2cccc3)(c2ccccc2)C1=C)c1ccccc1.P1(=O)(OCC(CO1)(C)C)[C@@]1(c2ccccc2)[C@@]2(O[C@](c3c2cccc3)(c2ccccc2)C1=C)c1ccccc1
• Title of publication: Cycloaddition Reactions of Allenylphosphonates and Related Allenes with Dialkyl Acetylenedicarboxylates, 1,3-Diphenylisobenzofuran, and Anthracene
• Authors of publication: K. V. Sajna; Ramesh Kotikalapudi; Manab Chakravarty; N. N. Bhuvan Kumar; K. C. Kumara Swamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 920 - 938
• a: 11.7888 ± 0.0017 Å
• b: 14.997 ± 0.002 Å
• c: 16.96 ± 0.004 Å
• α: 90°
• β: 112.545 ± 0.016°
• γ: 90°
• Cell volume: 2769.3 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.035
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No