Information card for entry 4026028

Structure parameters

• Formula: C28 H27 O3 P
• Calculated formula: C28 H27 O3 P
• SMILES: P1(=O)(OCC(CO1)(C)C)C1(c2ccccc2)C(=C)C2c3c(C1c1c2cccc1)cccc3
• 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: 9.9536 ± 0.0008 Å
• b: 16.2868 ± 0.0013 Å
• c: 15.5212 ± 0.001 Å
• α: 90°
• β: 112.478 ± 0.004°
• γ: 90°
• Cell volume: 2325 ± 0.3 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: 0.062
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No