Information card for entry 2206028

Structure parameters

• Chemical name: Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• Formula: C12 H17 N O2 S
• Calculated formula: C12 H17 N O2 S
• SMILES: s1c2CCCCCc2c(c1N)C(=O)OCC
• Title of publication: Ethyl 2-amino-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>b</i>]thiophene-3-carboxylate
• Authors of publication: K. A. Nirmala; Vasu; Deepak Chopra; S. Mohan; M. Raghu Prasad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1541 - o1543
• a: 9.58 ± 0.003 Å
• b: 9.552 ± 0.002 Å
• c: 13.677 ± 0.004 Å
• α: 90°
• β: 99.489 ± 0.004°
• γ: 90°
• Cell volume: 1234.4 ± 0.6 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes