Information card for entry 2005000

Structure parameters

• Formula: C13 H14 N2 O3 S
• Calculated formula: C13 H14 N2 O3 S
• Title of publication: Methyl 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, V.; Svetlik, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1496 - 1499
• a: 7.442 ± 0.003 Å
• b: 10.255 ± 0.005 Å
• c: 16.128 ± 0.008 Å
• α: 90°
• β: 90.92 ± 0.05°
• γ: 90°
• Cell volume: 1230.7 ± 1 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.065
• Goodness-of-fit parameter for significantly intense reflections: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No