Information card for entry 4036663

Structure parameters

• Formula: C6 H8 N O6 P
• Calculated formula: C6 H8 N O6 P
• SMILES: P(=O)([O-])(O)c1[nH+]cccc1C(=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: 9.349 ± 0.003 Å
• b: 9.59 ± 0.003 Å
• c: 10.611 ± 0.004 Å
• α: 69.88 ± 0.04°
• β: 72 ± 0.04°
• γ: 74.94 ± 0.04°
• Cell volume: 836.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No