Information card for entry 2201548

Structure parameters

• Formula: C26 H20 Br N O3 S
• Calculated formula: C26 H20 Br N O3 S
• SMILES: C1[C@@H](C(=O)OC)n2c(=O)cc(c(c2S1)c1ccc(cc1)Br)Cc1cccc2ccccc12
• Title of publication: Synthesis and absolute configuration of methyl (‒)-(3<i>R</i>)-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyridine-3-carboxylate
• Authors of publication: Veronica Åberg; Dan Boström; Andreas Fischer; Fredrik Almqvist
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o812 - o814
• a: 9.5502 ± 0.0005 Å
• b: 8.6443 ± 0.0005 Å
• c: 13.1213 ± 0.0006 Å
• α: 90°
• β: 91.028 ± 0.003°
• γ: 90°
• Cell volume: 1083.05 ± 0.1 ų
• Cell temperature: 120 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes