Information card for entry 1516003

Structure parameters

• Formula: C10 H17 N5 O6
• Calculated formula: C10 H17 N5 O6
• SMILES: OC[C@H]1O[C@H]2Nc3nc(N)[nH]c(=O)c3N[C@H]2[C@@H](O)[C@H]1O.O
• Title of publication: Synthesis of cyclic pyranopterin monophosphate, a biosynthetic intermediate in the molybdenum cofactor pathway.
• Authors of publication: Clinch, Keith; Watt, Derek K.; Dixon, Rachel A.; Baars, Sylvia M.; Gainsford, Graeme J.; Tiwari, Ashish; Schwarz, Günter; Saotome, Yas; Storek, Michael; Belaidi, Abdel A.; Santamaria-Araujo, Jose A
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 1730 - 1738
• a: 7.1785 ± 0.0005 Å
• b: 10.0813 ± 0.0015 Å
• c: 17.096 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1237.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No