Information card for entry 4026025

Structure parameters

• Formula: C40 H35 O2 P
• Calculated formula: C40 H35 O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)/C=C1\C2(CCCCC2)[C@@]2(O[C@]1(c1c2cccc1)c1ccccc1)c1ccccc1.P(=O)(c1ccccc1)(c1ccccc1)/C=C1\C2(CCCCC2)[C@]2(O[C@@]1(c1c2cccc1)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: 9.8726 ± 0.0006 Å
• b: 11.7485 ± 0.0007 Å
• c: 14.2263 ± 0.0009 Å
• α: 94.02 ± 0.001°
• β: 91.421 ± 0.001°
• γ: 111.263 ± 0.001°
• Cell volume: 1531.73 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No