Information card for entry 1551662

Structure parameters

• Chemical name: 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene- 3-carbonitrile
• Formula: C9 H10 N2 S
• Calculated formula: C9 H10 N2 S
• SMILES: s1c(c(c2CCCCc12)C#N)N
• Title of publication: Asymmetric Molecules in the Polymorph of 2-Amino-4,5,6,7-tetrahydrobenzo-[b]thiophene-3-carbonitrile
• Authors of publication: SHARMA, Ratika; ANTHAL, Sumati; PRAKASH, V.; SARAVANAN, J.; GUPTA, Vivek K.; KANT, Rajni
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 0
• Pages of publication: 5
• a: 13.3994 ± 0.0011 Å
• b: 17.017 ± 0.0016 Å
• c: 7.9319 ± 0.0008 Å
• α: 90°
• β: 90.051 ± 0.009°
• γ: 90°
• Cell volume: 1808.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0929
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No