Information card for entry 2019989

Structure parameters

• Chemical name: 1-(7-Chloroquinolin-4-yl)thiosemicarbazide‒methanol‒water (2/1/1)
• Formula: C10.5 H12 Cl N4 O S
• Calculated formula: C10.5 H12 Cl N4 O S
• SMILES: S=C(NN=C1C=CNc2cc(Cl)ccc12)N.O.OC
• Title of publication: 1-(7-Chloro-1,4-dihydroquinolin-4-ylidene)thiosemicarbazide and its hydrochloride: evidence for the existence of a stable imine tautomer in the solid state of 4-aminoquinoline free bases, an anomalous case in nitrogen heterocycles
• Authors of publication: Machado, Rafael C.; Grazul, Richard M.; Diniz, Renata
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• a: 7.1462 ± 0.0002 Å
• b: 13.1927 ± 0.0005 Å
• c: 13.6379 ± 0.0005 Å
• α: 94.905 ± 0.003°
• β: 104.416 ± 0.003°
• γ: 101.579 ± 0.003°
• Cell volume: 1207.42 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.053
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections: 0.973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes