Information card for entry 4024066

Structure parameters

• Formula: C55 H56 O12 P2
• Calculated formula: C55 H56 O12 P2
• SMILES: P(=O)(O[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](O)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1
• Title of publication: Synthesis and Biological Action of Novel 4-Position-Modified Derivatives of D-myo-Inositol 1,4,5-Trisphosphate
• Authors of publication: Davide Bello; Tashfeen Aslam; Geert Bultynck; Alexandra M. Z. Slawin; H. Llewelyn Roderick; Martin D. Bootman; Stuart J. Conway
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5647 - 5659
• a: 9.093 ± 0.0013 Å
• b: 15.335 ± 0.002 Å
• c: 17.377 ± 0.003 Å
• α: 90°
• β: 90.224 ± 0.002°
• γ: 90°
• Cell volume: 2423.1 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No