Meso-Substituent-Directed Aggregation Behavior and Water Solubility: Direct Functionalization of Methine Chain in Thiazole Orange and Biological Applications in Aqueous Buffer.
Wang, Lanying; Lin, Wenxia; Sun, Wei; Yan, Mengqi; Zhao, Junlong; Guan, Li; Deng, Wenting; Zhang, Yongqiang; The Journal of organic chemistry 84 (2019) 3960–3967; doi:10.1021/acs.joc.8b03122

data_4034256
_publ_section_title
;
 Meso-Substituent-Directed Aggregation Behavior and Water Solubility:
 Direct Functionalization of Methine Chain in Thiazole Orange and
 Biological Applications in Aqueous Buffer.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3960
_journal_page_last               3967
_journal_paper_doi               10.1021/acs.joc.8b03122
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C19 H16 Cl I N2 S'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        25.100
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_exptl_absorpt_coefficient_mu    2.015
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.278
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_exptl_transmission_factor_min   0.516
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_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+2.5118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1641
_reflns_number_total             3249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b03122_si_002.cif
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_cod_original_cell_volume        3655.0(10)
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_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.543
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