Information card for entry 4026027

Structure parameters

• Formula: C40 H39 O4 P
• Calculated formula: C40 H39 O4 P
• SMILES: P1(=O)(OCC(CO1)(C)C)C1=C2CCCC[C@H]2[C@]2(O[C@](c3c2cccc3)(C1=Cc1ccccc1)c1ccccc1)c1ccccc1.P1(=O)(OCC(CO1)(C)C)C1=C2CCCC[C@@H]2[C@@]2(O[C@@](c3c2cccc3)(C1=Cc1ccccc1)c1ccccc1)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: 15.8406 ± 0.0019 Å
• b: 14.0154 ± 0.0011 Å
• c: 19.0996 ± 0.0019 Å
• α: 90°
• β: 108.257 ± 0.012°
• γ: 90°
• Cell volume: 4026.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1515
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No