Information card for entry 2311286

Structure parameters

• Chemical name: 3-Amino-1-(4-chlorophenyl)-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile
• Formula: C20 H13 Cl N2 O
• Calculated formula: C20 H13 Cl N2 O
• SMILES: Clc1ccc([C@H]2C(=C(Oc3c2c2c(cc3)cccc2)N)C#N)cc1
• Title of publication: Crystal structure of 3-amino-1-(4-chloro-phen-yl)-1H-benzo[f]chromene-2-carbo-nitrile.
• Authors of publication: Akkurt, Mehmet; Horton, Peter N.; Mohamed, Shaaban K.; Younes, Sabry H. H.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 7
• Pages of publication: o481 - 2
• a: 10.056 ± 0.007 Å
• b: 6.172 ± 0.003 Å
• c: 12.751 ± 0.006 Å
• α: 90°
• β: 99.641 ± 0.017°
• γ: 90°
• Cell volume: 780.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No