Information card for entry 2242912

Structure parameters

• Chemical name: <i>rac</i>-2-[2-(4-Chlorophenyl)-3,4-dihydro-2<i>H</i>-1-benzopyran-4-ylidene]hydrazine-1-carbothioamide
• Formula: C16 H14 Cl N3 O S
• Calculated formula: C16 H14 Cl N3 O S
• SMILES: S=C(N/N=C/1CC(Oc2c1cccc2)c1ccc(Cl)cc1)N
• Title of publication: Crystal structure and Hirshfeld surface analysis of <i>rac</i>-2-[2-(4-chlorophenyl)-3,4-dihydro-2<i>H</i>-1-benzopyran-4-ylidene]hydrazine-1-carbothioamide
• Authors of publication: Zatsu, Ruokuosenuo; Maddela, Prabhakar; Indira Devi, M.; Singh, Ranjit; Pradeep, Chullikkattil P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 707 - 710
• a: 7.8218 ± 0.0007 Å
• b: 8.4207 ± 0.0006 Å
• c: 12.3402 ± 0.0011 Å
• α: 99.838 ± 0.007°
• β: 95.771 ± 0.007°
• γ: 96.515 ± 0.007°
• Cell volume: 789.67 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes