Information card for entry 2235353

Structure parameters

• Chemical name: <i>tert</i>-Butyl (2<i>R</i>,4a<i>R</i>,5a<i>R</i>,11a<i>S</i>,12<i>R</i>, 12a<i>R</i>)-8-[bis(<i>tert</i>-butoxycarbonyl)amino]-12-hydroxy-2- methoxy-2,10-dioxo-4,4a,5a,6,9,10,11,11a,12,12a-decahydro-2<i>H</i>-1,3,5- trioxa-6,7,9,11-tetraaza-2λ^5^-phosphatetracene-6-carboxylate methanol monosolvate monohydrate
• Formula: C27 H46 N5 O15 P
• Calculated formula: C27 H46 N5 O15 P
• SMILES: [P@@]1(=O)(O[C@H]2[C@H](O[C@H]3N(c4nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[nH]c(=O)c4N[C@H]3[C@H]2O)C(=O)OC(C)(C)C)CO1)OC.O.OC
• Title of publication: <i>tert</i>-Butyl (2<i>R</i>,4a<i>R</i>,5a<i>R</i>,11a<i>S</i>,12<i>R</i>,12a<i>R</i>)-8-[bis(<i>tert</i>-butoxycarbonyl)amino]-12-hydroxy-2-methoxy-2,10-dioxo-4,4a,5a,6,9,10,11,11a,12,12a-decahydro-2<i>H</i>-1,3,5-trioxa-6,7,9,11-tetraaza-2λ^5^-phosphatetracene-6-carboxylate methanol monosolvate monohydrate
• Authors of publication: Gainsford, Graeme J.; Clinch, Keith; Dixon, Rachel; Tiwari, Ashish
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2250 - o2251
• a: 10.6435 ± 0.0004 Å
• b: 15.9508 ± 0.0013 Å
• c: 21.1764 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3595.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes