Information card for entry 4036662

Structure parameters

• Formula: C6 H6 N O5 P
• Calculated formula: C6 H6 N O5 P
• SMILES: P(=O)([O-])(O)c1ccc([nH+]c1)C(=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: 8.864 ± 0.003 Å
• b: 9.92 ± 0.003 Å
• c: 9.5 ± 0.003 Å
• α: 90°
• β: 115.8 ± 0.03°
• γ: 90°
• Cell volume: 752.1 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No