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
Machado, Rafael C.; Grazul, Richard M.; Diniz, Renata; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615010311

data_2019990
_publ_section_title
;
 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
;
_journal_coeditor_code           FN3197
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615010311
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H10 Cl N4 S +, Cl -'
_chemical_formula_moiety         'C10 H10 Cl N4 S +, Cl -'
_chemical_formula_sum            'C10 H10 Cl2 N4 S'
_chemical_formula_weight         289.18
_chemical_name_systematic
;
[(7-Chloro-1,4-dihydroquinolin-4-ylidene)azaniumyl]thiourea chloride
;
_space_group_IT_number           14
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;
CrysAlis PRO (Agilent, 2014)
;
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;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and ORTEP-3 for Windows (Farrugia,
2012)
;
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;
WinGX (Farrugia, 2012)  and PLATON (Spek, 2009)
;
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;
SHELXL2013 (Sheldrick, 2015)
;
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;
SHELXS2013 (Sheldrick, 2015)
;
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'Agilent Xcalibur Gemini Ultra diffractometer with Atlas detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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_diffrn_reflns_limit_l_min       -20
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;
(CrysAlisPro; Agilent, 2014)
;
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_refine_ls_goodness_of_fit_ref   1.050
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.050
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_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1009
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_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1904
_reflns_number_total             2973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3197sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1217.36(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019990
_cod_database_fobs_code          2019990
_shelx_hkl_checksum              14819
_shelx_res_checksum              68599
_shelxl_version_number           .2013