Information card for entry 2237411

Structure parameters

• Chemical name: 2-[(2-Hydroxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>b</i>]thiophene-3-carbonitrile
• Formula: C21 H18 N2 O S
• Calculated formula: C21 H18 N2 O S
• SMILES: s1c(/N=C/c2c3ccccc3ccc2O)c(c2c1CCCCC2)C#N
• Title of publication: 2-[(2-Hydroxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>b</i>]thiophene-3-carbonitrile
• Authors of publication: Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Sobahi, Tariq R.; Mustafa, Ghulam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o193
• a: 13.5472 ± 0.0002 Å
• b: 14.4747 ± 0.0004 Å
• c: 35.7902 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7018.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes