Information card for entry 2004322

Structure parameters

• Chemical name: Tetrahydro-6-methyl-1H-thieno[3,4-b]pyrrol-2(3H)-one
• Formula: C7 H11 N O S
• Calculated formula: C7 H11 N O S
• SMILES: N1C(=O)C[C@H]2CS[C@@H](C)[C@@H]12.N1C(=O)C[C@@H]2CS[C@H](C)[C@H]12
• Title of publication: Tetrahydro-6-methyl-1<i>H</i>,3<i>H</i>-thieno[3,4-<i>b</i>]pyrrol-2-one, an Analogue of Biotin
• Authors of publication: Mackay, M. F.; Henderson, S. A.; Savage, G. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2673 - 2674
• a: 11.119 ± 0.001 Å
• b: 6.368 ± 0.001 Å
• c: 5.582 ± 0.001 Å
• α: 101.6 ± 0.01°
• β: 90.43 ± 0.01°
• γ: 102.4 ± 0.01°
• Cell volume: 377.6 ± 0.1 ų
• Cell temperature: 292 ± 1 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 significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.066
• Goodness-of-fit parameter for significantly intense reflections: 3.01
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No