Information card for entry 4036668

Structure parameters

• Formula: C6 H14 N O6 P
• Calculated formula: C6 H14 N O6 P
• SMILES: P(=O)([O-])(O)[C@H]1[NH2+]CCC[C@H]1C(=O)O.O.P(=O)([O-])(O)[C@@H]1[NH2+]CCC[C@@H]1C(=O)O.O
• Title of publication: Structural Analogues of Selfotel.
• Authors of publication: Dziuganowska, Zofia A.; Ślepokura, Katarzyna; Volle, Jean-Noël; Virieux, David; Pirat, Jean-Luc; Kafarski, Paweł
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 4947 - 4954
• a: 7.586 ± 0.002 Å
• b: 6.943 ± 0.002 Å
• c: 18.472 ± 0.004 Å
• α: 90°
• β: 99.37 ± 0.03°
• γ: 90°
• Cell volume: 959.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No