Information card for entry 2208084

Structure parameters

• Chemical name: (1aS,1bS,4aR,4bR,7aS,10R)-Methyl 1a,1b,4a,4b,7a,10,11-octahydro-8-oxo-bis(2- methyl-1,3-oxazino)[6,5,4-cd][4,5,6-de]thiazolo[3,2-a]azepine-3-carboxylate
• Formula: C14 H17 N3 O5 S
• Calculated formula: C14 H17 N3 O5 S
• SMILES: [C@H]12[C@@H]3[C@H]4[C@H]([C@@H](C(=O)N1[C@@H](CS2)C(=O)OC)OC(=N4)C)N=C(C)O3
• Title of publication: (1a<i>S</i>,1b<i>S</i>,4a<i>R</i>,4b<i>R</i>,7a<i>S</i>,10<i>R</i>)-Methyl 1a,1b,4a,4b,7a,8,10,11-octahydro-8-oxo-bis(2-methyl-1,3-oxazino)[6,5,4-<i>cd</i>][4,5,6-<i>de</i>]thiazolo[3,2-<i>a</i>]azepine-10-carboxylate
• Authors of publication: Hörger, Rolf; Marsch, Michael; Geyer, Armin; Harms, Klaus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o846 - o847
• a: 6.3486 ± 0.0005 Å
• b: 8.9324 ± 0.0005 Å
• c: 26.1484 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1482.83 ± 0.18 ų
• Cell temperature: 193 ± 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 significantly intense reflections: 0.0219
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes