Information card for entry 2006619

Structure parameters

• Chemical name: Methyl 9-Methyl-11-thioxo-8-oxa-12-acetyl-10,12-diazatricyclo[7.3.1.0^2,7^] trideca-2,4,6-triene-13-carboxylate
• Formula: C15 H16 N2 O4 S
• Calculated formula: C15 H16 N2 O4 S
• SMILES: S=C1N[C@@]2([C@@H]([C@H](N1C(=O)C)c1c(cccc1)O2)C(=O)OC)C.S=C1N[C@]2([C@H]([C@@H](N1C(=O)C)c1c(cccc1)O2)C(=O)OC)C
• Title of publication: Methyl 12-Acetyl-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca-2,4,6-triene-13-carboxylate
• Authors of publication: Kettmann, Viktor; Svetlík, Ján
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1493 - 1495
• a: 8.962 ± 0.003 Å
• b: 9.651 ± 0.004 Å
• c: 10.009 ± 0.004 Å
• α: 68.45 ± 0.03°
• β: 71.46 ± 0.03°
• γ: 81.52 ± 0.03°
• Cell volume: 762.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections: 0.1453
• Weighted residual factors for significantly intense reflections: 0.1133
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No