Information card for entry 2217390

Structure parameters

• Chemical name: Dimethyl [1-(1-allyl-5-iodo-1<i>H</i>-indol-3-yl)-3-hydroxypropyl]phosphonate
• Formula: C16 H21 I N O4 P
• Calculated formula: C16 H21 I N O4 P
• SMILES: Ic1ccc2c(c1)c(cn2CC=C)[C@@H](CCO)P(=O)(OC)OC
• Title of publication: Dimethyl [1-(1-allyl-5-iodo-1<i>H</i>-indol-3-yl)-3-hydroxypropyl]phosphonate
• Authors of publication: Guo, Ying-Cen; Wang, Xu-Fan; Ding, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o384 - o384
• a: 7.9983 ± 0.0004 Å
• b: 10.1295 ± 0.0006 Å
• c: 22.3722 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1812.57 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes