Reactivity study of 4-hydroxydithiocoumarin/4-hydroxythiocoumarin with vinyl ether/cyclic vinyl ether: synthesis of fused novel thiophene derivatives using CuO nanoparticles
Kumar, Devendra; Ali, Ahmad; Sood, Mehak; Bharatam, Prasad V.; Khan, Abu Taleb; New Journal of Chemistry  (2026) –; doi:10.1039/D6NJ00650G

data_7064380
_publ_section_title
;
 Reactivity study of 4-hydroxydithiocoumarin/4-hydroxythiocoumarin with
 vinyl ether/cyclic vinyl ether: synthesis of fused novel thiophene
 derivatives using CuO nanoparticles
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7438
_journal_page_last               7447
_journal_paper_doi               10.1039/D6NJ00650G
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C15 H11 Cl O3 S2'
_chemical_formula_sum            'C15 H11 Cl O3 S2'
_chemical_formula_weight         338.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-12-05
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-06 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.564(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1285(14)
_cell_length_b                   4.0509(3)
_cell_length_c                   22.3190(18)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.48
_cell_volume                     1484.4(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.904
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1653 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.8093.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.8978
_exptl_crystal_size_mid          0.4633
_exptl_crystal_size_min          0.2132
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0251P)^2^+1.7469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2334
_reflns_number_total             2598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00650g2.cif
_cod_data_source_block           atk_dk_ac_0m_a
_cod_depositor_comments
'Adding full bibliography for 7064380--7064381.cif.'
_cod_database_code               7064380
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C), C00G(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00F(H00F), C00H(H00H), C00J(H00J)
2.c Idealised Me refined as rotating group:
 C00L(H00G,H00I,H00K)
;
_shelx_res_checksum              78091
_olex2_submission_special_instructions 'No special instructions were received'