Information card for entry 4026016

Structure parameters

• Formula: C16 H23 O7 P
• Calculated formula: C16 H23 O7 P
• SMILES: P1(=O)(OCC(CO1)(C)C)/C=C(\C(=C)C)/C(=C/C(=O)OC)C(=O)OC
• 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: 15.4896 ± 0.0013 Å
• b: 6.3827 ± 0.0005 Å
• c: 22.4035 ± 0.0015 Å
• α: 90°
• β: 121.467 ± 0.004°
• γ: 90°
• Cell volume: 1889.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1335
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No